Spectrum CCMSLIB00000078123 for Lopinavir (ABT-378)

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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
192725-17-0
C37H48N4O5
628.362470636
O=C1NCCCN1C(C(=O)NC(CC=2C=CC=CC2)CC(O)C(NC(=O)COC=3C(=CC=CC3C)C)CC=4C=CC=CC4)C(C)C
InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
KJHKTHWMRKYKJE-SUGCFTRWSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
628.362
1
Plate2_41_60_GG7_01_16495.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
3.972113700508992
0.6165446544179647
651.352
[M+Na]+
0.36944079400654006 ppm
-2.4063600005774788E-4 Da