CID 154699909

Nelfinavir metabolite m3

Structural Information

Molecular Formula
C32H45N3O5S
SMILES
CC1=C(C=CC(=C1O)O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C32H45N3O5S/c1-20-24(14-15-27(36)29(20)38)30(39)33-25(19-41-23-12-6-5-7-13-23)28(37)18-35-17-22-11-9-8-10-21(22)16-26(35)31(40)34-32(2,3)4/h5-7,12-15,21-22,25-26,28,36-38H,8-11,16-19H2,1-4H3,(H,33,39)(H,34,40)/t21-,22+,25-,26-,28+/m0/s1
InChIKey
QTSSATVFYFFGRH-HPHCTBIGSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(3,4-dihydroxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.308 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.31528 234.8
[M+Na]+ 606.29722 230.5
[M-H]- 582.30072 236.1
[M+NH4]+ 601.34182 234.4
[M+K]+ 622.27116 226.4
[M+H-H2O]+ 566.30526 225.7
[M+HCOO]- 628.30620 233.8
[M+CH3COO]- 642.32185 258.3
[M+Na-2H]- 604.28267 229.5
[M]+ 583.30745 230.1
[M]- 583.30855 230.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.