Dataset

Ritonavir; LC-ESI-Q; MS; POS; 60 V

This MassBank record with Accession MSBNK-Waters-WA001500 contains the MS 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	c(c1)cc(CC(NC(=O)C(C(C)C)NC(=O)N(Cc(n4)csc4C(C)C)C)CC(C(NC(=O)OCc(c3)scn3)Cc(c2)cccc2)O)cc1
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-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001500
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
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
HMDB0014646	hmdb
154782	bindingdb
15761	bindingdb
22133	bindingdb
24983	bindingdb
24987	bindingdb
24991	bindingdb
24995	bindingdb
24999	bindingdb
25003	bindingdb
25007	bindingdb
25011	bindingdb
25015	bindingdb
25022	bindingdb
25029	bindingdb
25036	bindingdb
25043	bindingdb
25050	bindingdb
32049	bindingdb
32059	bindingdb
32069	bindingdb
50000896	bindingdb
50000970	bindingdb
50090009	bindingdb
50092467	bindingdb
50103993	bindingdb
50126777	bindingdb
50144619	bindingdb
50340508	bindingdb
50340525	bindingdb
50340538	bindingdb
50340643	bindingdb
50340677	bindingdb
50377047	bindingdb
50474917	bindingdb
50486425	bindingdb
50558765	bindingdb
50603673	bindingdb
50739353	bindingdb
50739668	bindingdb
50771838	bindingdb
50774871	bindingdb
50775013	bindingdb
50775450	bindingdb
50796350	bindingdb
50796362	bindingdb
50796367	bindingdb
50796380	bindingdb
50818094	bindingdb
50818096	bindingdb
50818176	bindingdb
50818214	bindingdb
50818226	bindingdb
50820868	bindingdb
50820869	bindingdb
50827634	bindingdb
50827644	bindingdb
50880441	bindingdb
50941383	bindingdb
50952704	bindingdb
50962510	bindingdb
50962511	bindingdb
50962512	bindingdb
50962513	bindingdb
50962514	bindingdb
50962515	bindingdb
50969641	bindingdb
50969777	bindingdb
50999493	bindingdb
51020892	bindingdb
51020947	bindingdb
51026306	bindingdb
51026494	bindingdb
51040635	bindingdb
51040661	bindingdb
51040717	bindingdb
51040727	bindingdb
51040739	bindingdb
51040752	bindingdb
51040774	bindingdb
51040783	bindingdb
51060235	bindingdb
51091771	bindingdb
51091780	bindingdb
51091789	bindingdb
51091798	bindingdb
51166176	bindingdb
51171857	bindingdb
51192322	bindingdb
51337691	bindingdb
51350484	bindingdb
51455347	bindingdb
51494218	bindingdb
51524680	bindingdb
64748	bindingdb
824	bindingdb
829	bindingdb
834	bindingdb
839	bindingdb
844	bindingdb
849	bindingdb
854	bindingdb
859	bindingdb
898	bindingdb
902	bindingdb
906	bindingdb
910	bindingdb
Molport-000-883-877	molport
2391	drugcentral
The data in this table is sourced from UniChem at EBI.