CID 475971

(3s,4as,8as)-n-tert-butyl-2-[(2s,3s)-2-hydroxy-4-phenyl-3-[[2-(trifluoromethyl)benzoyl]amino]butyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C32H42F3N3O3
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)C4=CC=CC=C4C(F)(F)F)O
InChI
InChI=1S/C32H42F3N3O3/c1-31(2,3)37-30(41)27-18-22-13-7-8-14-23(22)19-38(27)20-28(39)26(17-21-11-5-4-6-12-21)36-29(40)24-15-9-10-16-25(24)32(33,34)35/h4-6,9-12,15-16,22-23,26-28,39H,7-8,13-14,17-20H2,1-3H3,(H,36,40)(H,37,41)/t22-,23+,26-,27-,28-/m0/s1
InChIKey
STPQRYOPCKPPLU-CBBNSXQPSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(trifluoromethyl)benzoyl]amino]butyl]-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

0
Patents

573.3178 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.32508 236.4
[M+Na]+ 596.30702 233.1
[M-H]- 572.31052 236.6
[M+NH4]+ 591.35162 236.9
[M+K]+ 612.28096 228.1
[M+H-H2O]+ 556.31506 223.4
[M+HCOO]- 618.31600 238.0
[M+CH3COO]- 632.33165 259.1
[M+Na-2H]- 594.29247 231.5
[M]+ 573.31725 225.1
[M]- 573.31835 225.1
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.