CID 461213

Saquinavir/nelfinavir deriv. 11

Structural Information

Molecular Formula
C34H49FN4O6S2
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CS(=O)C4=CC=C(C=C4)F)NS(=O)(=O)C)O
InChI
InChI=1S/C34H49FN4O6S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-47(4,44)45)22-46(43)27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+,46?/m0/s1
InChIKey
WXOMYWCKSSDBHF-OTSXENPMSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-3-(4-fluorophenyl)sulfinyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-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

3
Patents

692.30774 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.31502 244.9
[M+Na]+ 715.29696 237.2
[M-H]- 691.30046 244.8
[M+NH4]+ 710.34156 240.2
[M+K]+ 731.27090 234.2
[M+H-H2O]+ 675.30500 235.5
[M+HCOO]- 737.30594 238.6
[M+CH3COO]- 751.32159 277.9
[M+Na-2H]- 713.28241 244.4
[M]+ 692.30719 240.9
[M]- 692.30829 240.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.