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
1
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]+ 584.31528 233.3
[M+Na]+ 606.29722 228.1
[M-H]- 582.30072 234.2
[M+NH4]+ 601.34182 232.5
[M+K]+ 622.27116 223.9
[M+H-H2O]+ 566.30526 223.9
[M+HCOO]- 628.30620 232.4
[M+CH3COO]- 642.32185 257.4
[M+Na-2H]- 604.28267 228.8
[M]+ 583.30745 228.2
[M]- 583.30855 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.