CID 476413

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

Structural Information

Molecular Formula
C30H42N4O4
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=NC(=O)C4)O
InChI
InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-16-21-11-7-8-12-23(21)18-34(25)19-26(35)24(15-20-9-5-4-6-10-20)32-28(37)22-13-14-31-27(36)17-22/h4-6,9-10,13-14,21,23-26,35H,7-8,11-12,15-19H2,1-3H3,(H,32,37)(H,33,38)/t21-,23+,24-,25-,26-/m0/s1
InChIKey
HKBDRMAUYAFLGQ-CPKDMNTASA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(2-oxo-3H-pyridine-4-carbonyl)amino]-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

0
Patents

522.3206 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.32788 225.1
[M+Na]+ 545.30982 220.9
[M-H]- 521.31332 227.9
[M+NH4]+ 540.35442 226.1
[M+K]+ 561.28376 217.1
[M+H-H2O]+ 505.31786 213.7
[M+HCOO]- 567.31880 229.8
[M+CH3COO]- 581.33445 250.7
[M+Na-2H]- 543.29527 221.4
[M]+ 522.32005 216.7
[M]- 522.32115 216.7
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.