CID 3008857

Nelfinavir derv.

Structural Information

Molecular Formula
C33H47N3O5S
SMILES
CC1=C(C=CC(=C1OC)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/C33H47N3O5S/c1-21-25(15-16-28(37)30(21)41-5)31(39)34-26(20-42-24-13-7-6-8-14-24)29(38)19-36-18-23-12-10-9-11-22(23)17-27(36)32(40)35-33(2,3)4/h6-8,13-16,22-23,26-27,29,37-38H,9-12,17-20H2,1-5H3,(H,34,39)(H,35,40)/t22-,23+,26-,27-,29+/m0/s1
InChIKey
WKPGTTSEBIEZAT-HKWSIXNMSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(4-hydroxy-3-methoxy-2-methylbenzoyl)amino]-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

1
References

0
Patents

597.32367 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.33095 239.8
[M+Na]+ 620.31289 235.5
[M-H]- 596.31639 242.3
[M+NH4]+ 615.35749 239.5
[M+K]+ 636.28683 231.9
[M+H-H2O]+ 580.32093 230.1
[M+HCOO]- 642.32187 239.9
[M+CH3COO]- 656.33752 262.9
[M+Na-2H]- 618.29834 234.3
[M]+ 597.32312 237.1
[M]- 597.32422 237.1
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.