Dataset

Ritonavir; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU219201 contains the MS2 mass spectrum of Ritonavir with the InChIkey NCDNCNXCDXHOMX-XGKFQTDJSA-N.

Chemical Information

InChI	InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
SMILES	CC(C)c1nc(cs1)CN(C)/C(=N\[C@@H](C(C)C)/C(=N\[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)/N=C(\O)/OCc4cncs4)O)/O)/O
InChI Key	NCDNCNXCDXHOMX-XGKFQTDJSA-N
Molecular Formula	C37H48N6O5S2
Exact Mass	720.313 g/mol

Data and Resources

RitonavirHTML

Go to source

Related Molecule ⌄

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU219201
Version
Author
Maintainer
Language
MetadataPublished	2016-02-22
Related Molecule	1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB00503	drugbank
CHEBI:45409	chebi
RIT	rcsb_pdb
CHEMBL163	chembl
6679	surechembl
392622	pubchem
O3J8G9O825	fdasrs
PD001134	probes_and_drugs
YIGPIO	CCDC
133918	brenda
134732	brenda
160172	brenda
33326	brenda
52305	brenda
60913	brenda
RIT	pdbe
HMDB0014646	hmdb
DTXSID1048627	comptox
NCT00000822	clinicaltrials
NCT00000888	clinicaltrials
NCT00000891	clinicaltrials
NCT00000902	clinicaltrials
NCT00000906	clinicaltrials
NCT00000913	clinicaltrials
NCT00000918	clinicaltrials
NCT00000920	clinicaltrials
NCT00000924	clinicaltrials
NCT00000940	clinicaltrials
NCT00000941	clinicaltrials
NCT00000952	clinicaltrials
NCT00001058	clinicaltrials
NCT00001083	clinicaltrials
NCT00001087	clinicaltrials
NCT00001091	clinicaltrials
NCT00001108	clinicaltrials
NCT00001133	clinicaltrials
NCT00001688	clinicaltrials
NCT00001766	clinicaltrials
NCT00001968	clinicaltrials
NCT00002178	clinicaltrials
NCT00002239	clinicaltrials
NCT00002241	clinicaltrials
NCT00002361	clinicaltrials
NCT00002366	clinicaltrials
NCT00002374	clinicaltrials
NCT00002378	clinicaltrials
NCT00002440	clinicaltrials
NCT00002447	clinicaltrials
NCT00002448	clinicaltrials
NCT00002451	clinicaltrials
NCT00003008	clinicaltrials
NCT00004578	clinicaltrials
NCT00004580	clinicaltrials
NCT00004581	clinicaltrials
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NCT00004583	clinicaltrials
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NCT00005017	clinicaltrials
NCT00005118	clinicaltrials
NCT00006144	clinicaltrials
NCT00006152	clinicaltrials
NCT00006154	clinicaltrials
NCT00006339	clinicaltrials
NCT00006397	clinicaltrials
NCT00006604	clinicaltrials
NCT00009061	clinicaltrials
NCT00012519	clinicaltrials
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NCT00025727	clinicaltrials
NCT00025727	clinicaltrials
NCT00027339	clinicaltrials
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NCT00038220	clinicaltrials
NCT00038480	clinicaltrials
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NCT00326716	clinicaltrials
NCT00335192	clinicaltrials
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NCT00344123	clinicaltrials
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NCT00358917	clinicaltrials
NCT00362726	clinicaltrials
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NCT00365339	clinicaltrials
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NCT00381303	clinicaltrials
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NCT00624195	clinicaltrials
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NCT00637637	clinicaltrials
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NCT00648999	clinicaltrials
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NCT03067883	clinicaltrials
NCT03070470	clinicaltrials
NCT03214159	clinicaltrials
NCT03234036	clinicaltrials
NCT03288636	clinicaltrials
NCT03296930	clinicaltrials
NCT03302182	clinicaltrials
NCT03341988	clinicaltrials
NCT03362814	clinicaltrials
NCT03383692	clinicaltrials
NCT03485846	clinicaltrials
NCT03499639	clinicaltrials
NCT03537404	clinicaltrials
NCT03589027	clinicaltrials
NCT03593954	clinicaltrials
NCT03600714	clinicaltrials
NCT03602690	clinicaltrials
NCT03675815	clinicaltrials
NCT03708861	clinicaltrials
NCT03719313	clinicaltrials
NCT03832426	clinicaltrials
NCT03833362	clinicaltrials
NCT03836833	clinicaltrials
NCT03892161	clinicaltrials
NCT03988452	clinicaltrials
NCT04022967	clinicaltrials
NCT04055506	clinicaltrials
NCT04183738	clinicaltrials
NCT04208061	clinicaltrials
NCT04246723	clinicaltrials
NCT04252885	clinicaltrials
NCT04255017	clinicaltrials
NCT04261270	clinicaltrials
NCT04276688	clinicaltrials
NCT04286503	clinicaltrials
NCT04291729	clinicaltrials
NCT04303299	clinicaltrials
NCT04307693	clinicaltrials
NCT04315948	clinicaltrials
NCT04321174	clinicaltrials
NCT04328285	clinicaltrials
NCT04331470	clinicaltrials
NCT04343768	clinicaltrials
NCT04345276	clinicaltrials
NCT04350671	clinicaltrials
NCT04350684	clinicaltrials
NCT04351724	clinicaltrials
NCT04354428	clinicaltrials
NCT04364022	clinicaltrials
NCT04365582	clinicaltrials
NCT04372628	clinicaltrials
NCT04381936	clinicaltrials
NCT04386876	clinicaltrials
NCT04390152	clinicaltrials
NCT04403100	clinicaltrials
NCT04409483	clinicaltrials
NCT04455958	clinicaltrials
NCT04459286	clinicaltrials
NCT04459702	clinicaltrials
NCT04466241	clinicaltrials
NCT04483960	clinicaltrials
NCT04499677	clinicaltrials
NCT04518228	clinicaltrials
NCT04518228	clinicaltrials
NCT04521400	clinicaltrials
NCT04531072	clinicaltrials
NCT04630002	clinicaltrials
NCT04738045	clinicaltrials
NCT04779047	clinicaltrials
NCT04909853	clinicaltrials
NCT04960202	clinicaltrials
NCT04962022	clinicaltrials
NCT04962230	clinicaltrials
NCT05005312	clinicaltrials
NCT05011513	clinicaltrials
NCT05011812	clinicaltrials
NCT05032950	clinicaltrials
NCT05032950	clinicaltrials
NCT05041907	clinicaltrials
NCT05041907	clinicaltrials
NCT05047601	clinicaltrials
NCT05064800	clinicaltrials
NCT05064800	clinicaltrials
NCT05129475	clinicaltrials
NCT05129475	clinicaltrials
NCT05150691	clinicaltrials
NCT05229991	clinicaltrials
NCT05261139	clinicaltrials
NCT05263895	clinicaltrials
NCT05263921	clinicaltrials
NCT05321394	clinicaltrials
NCT05334004	clinicaltrials
NCT05339334	clinicaltrials
NCT05339646	clinicaltrials
NCT05366192	clinicaltrials
NCT05366192	clinicaltrials
NCT05369676	clinicaltrials
NCT05386472	clinicaltrials
NCT05438602	clinicaltrials
NCT05441215	clinicaltrials
NCT05458076	clinicaltrials
NCT05487040	clinicaltrials
NCT05491330	clinicaltrials
NCT05525910	clinicaltrials
NCT05525910	clinicaltrials
NCT05544786	clinicaltrials
NCT05544786	clinicaltrials
NCT05545319	clinicaltrials
NCT05567952	clinicaltrials
NCT05576662	clinicaltrials
NCT05587894	clinicaltrials
NCT05587894	clinicaltrials
NCT05601167	clinicaltrials
NCT05656443	clinicaltrials
NCT05665647	clinicaltrials
NCT05665647	clinicaltrials
NCT05668091	clinicaltrials
NCT05679388	clinicaltrials
NCT05690646	clinicaltrials
NCT05692570	clinicaltrials
NCT05697055	clinicaltrials
NCT05823896	clinicaltrials
NCT05826249	clinicaltrials
NCT05829551	clinicaltrials
NCT05850728	clinicaltrials
NCT05852873	clinicaltrials
NCT05898672	clinicaltrials
NCT05925140	clinicaltrials
NCT05938140	clinicaltrials
NCT06084507	clinicaltrials
NCT06087055	clinicaltrials
NCT06205329	clinicaltrials
NCT06337032	clinicaltrials
NCT06338826	clinicaltrials
NCT06397144	clinicaltrials
NCT06428045	clinicaltrials
Molport-000-883-877	molport
2391	drugcentral
50088504	bindingdb
520	bindingdb
The data in this table is sourced from UniChem at EBI.