Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU219207 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

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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-AU219207
Version
Author
Maintainer
Language
MetadataPublished	2016-02-26
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
Molport-000-883-877	molport
2391	drugcentral
50088504	bindingdb
520	bindingdb
The data in this table is sourced from UniChem at EBI.