Spectrum AU219211 for Ritonavir

Rating: (*)★(*)★(*)★(*)★(*)★

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
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
NCDNCNXCDXHOMX-XGKFQTDJSA-N
C37H48N6O5S2
720.312760636
OC(=NC(CC=1C=CC=CC1)C(O)CC(N=C(O)C(N=C(O)N(C)CC=2N=C(SC2)C(C)C)C(C)C)CC=3C=CC=CC3)OCC=4SC=NC4

Mass Spectral Metadata

NameValue
AU219211
2016.02.26
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
720.3127606
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
50 eV
35000
ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water
0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
200 uL/min
1.615 min
Water with 0.01% formic acid and 1mM ammonium formate
Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
1.6047190850358548
0.5663954281460614
721.32
[M+H]+
1.0129152109431114 ppm
-7.306359999574852E-4 Da