CID 122197282

Saquinavir hydroxy-tert-butylamide

Structural Information

Molecular Formula
C38H50N6O6
SMILES
CC(C)(CO)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H50N6O6/c1-38(2,23-45)43-37(50)32-19-26-13-6-7-14-27(26)21-44(32)22-33(46)30(18-24-10-4-3-5-11-24)41-36(49)31(20-34(39)47)42-35(48)29-17-16-25-12-8-9-15-28(25)40-29/h3-5,8-12,15-17,26-27,30-33,45-46H,6-7,13-14,18-23H2,1-2H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t26-,27+,30-,31-,32-,33+/m0/s1
InChIKey
SQCJGICLIMLWFB-UGJKXSETSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

686.3792 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.386476 245.7
[M+Na]+ 709.368418 236.1
[M-H]- 685.371924 246.4
[M+NH4]+ 704.413023 238.5
[M+K]+ 725.342358 235.6
[M+H-H2O]+ 669.376460 234.6
[M+HCOO]- 731.377401 246.4
[M+CH3COO]- 745.393051 285.9
[M+Na-2H]- 707.353866 273.3
[M]+ 686.37865142 237.0
[M]- 686.37974858 237.0
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.