CID 475066

Nelfinavir hydroxy-tert-butylamide

Structural Information

Molecular Formula
C32H45N3O5S
SMILES
CC1=C(C=CC=C1O)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)CO)O
InChI
InChI=1S/C32H45N3O5S/c1-21-25(14-9-15-28(21)37)30(39)33-26(19-41-24-12-5-4-6-13-24)29(38)18-35-17-23-11-8-7-10-22(23)16-27(35)31(40)34-32(2,3)20-36/h4-6,9,12-15,22-23,26-27,29,36-38H,7-8,10-11,16-20H2,1-3H3,(H,33,39)(H,34,40)/t22-,23+,26-,27-,29+/m0/s1
InChIKey
SLEPDNKZXLVSOH-HKWSIXNMSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-N-(1-hydroxy-2-methylpropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

583.308 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.315276 233.3
[M+Na]+ 606.297218 228.1
[M-H]- 582.300724 234.2
[M+NH4]+ 601.341823 232.5
[M+K]+ 622.271158 223.9
[M+H-H2O]+ 566.305260 223.9
[M+HCOO]- 628.306201 232.4
[M+CH3COO]- 642.321851 257.4
[M+Na-2H]- 604.282666 228.8
[M]+ 583.30745142 228.2
[M]- 583.30854858 228.2
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.