CID 477345

(4as,8as)-2-[3-((r)-5-benzyl-3-isobutyl-2-oxo-pyrrolidin-1-yl)-2-hydroxypropyl]-decahydro-isoquinoline-3-carboxylic acid, tert-butylamide

Structural Information

Molecular Formula
C32H51N3O3
SMILES
CC(C)CC1C[C@@H](N(C1=O)CC(CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)O)CC4=CC=CC=C4
InChI
InChI=1S/C32H51N3O3/c1-22(2)15-26-17-27(16-23-11-7-6-8-12-23)35(31(26)38)21-28(36)20-34-19-25-14-10-9-13-24(25)18-29(34)30(37)33-32(3,4)5/h6-8,11-12,22,24-29,36H,9-10,13-21H2,1-5H3,(H,33,37)/t24-,25+,26?,27-,28?,29?/m0/s1
InChIKey
QANSZYPIZMRKPB-XHAIFQLESA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-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

525.39307 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.40035 235.4
[M+Na]+ 548.38229 232.0
[M-H]- 524.38579 238.5
[M+NH4]+ 543.42689 239.4
[M+K]+ 564.35623 227.0
[M+H-H2O]+ 508.39033 225.4
[M+HCOO]- 570.39127 238.3
[M+CH3COO]- 584.40692 251.8
[M+Na-2H]- 546.36774 225.2
[M]+ 525.39252 228.4
[M]- 525.39362 228.4
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.