CID 475960

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

Structural Information

Molecular Formula
C30H41ClN4O3
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=C(N=CC=C4)Cl)O
InChI
InChI=1S/C30H41ClN4O3/c1-30(2,3)34-29(38)25-17-21-12-7-8-13-22(21)18-35(25)19-26(36)24(16-20-10-5-4-6-11-20)33-28(37)23-14-9-15-32-27(23)31/h4-6,9-11,14-15,21-22,24-26,36H,7-8,12-13,16-19H2,1-3H3,(H,33,37)(H,34,38)/t21-,22+,24-,25-,26+/m0/s1
InChIKey
RVMSKOWHNXEAHG-ZEZYLZLISA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-chloropyridine-3-carbonyl)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

0
Patents

540.28674 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.29402 228.9
[M+Na]+ 563.27596 226.5
[M-H]- 539.27946 232.1
[M+NH4]+ 558.32056 230.6
[M+K]+ 579.24990 221.0
[M+H-H2O]+ 523.28400 218.1
[M+HCOO]- 585.28494 230.4
[M+CH3COO]- 599.30059 251.8
[M+Na-2H]- 561.26141 225.5
[M]+ 540.28619 224.0
[M]- 540.28729 224.0
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.