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
1
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]+ 687.38648 245.7
[M+Na]+ 709.36842 236.1
[M-H]- 685.37192 246.4
[M+NH4]+ 704.41302 238.5
[M+K]+ 725.34236 235.6
[M+H-H2O]+ 669.37646 234.6
[M+HCOO]- 731.37740 246.4
[M+CH3COO]- 745.39305 285.9
[M+Na-2H]- 707.35387 273.3
[M]+ 686.37865 237.0
[M]- 686.37975 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.