CID 477336

(4as,8as)-2-[3-[(5r)-5-benzyl-3-(2-methylallyl)-2-oxo-pyrrolidin-1-yl]-2-hydroxy-propyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C32H49N3O3
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/C32H49N3O3/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/h6-8,11-12,24-29,36H,1,9-10,13-21H2,2-5H3,(H,33,37)/t24-,25+,26?,27-,28?,29?/m0/s1
InChIKey
DZDKLHFCWPARPF-XHAIFQLESA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-(2-methylprop-2-enyl)-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

523.3774 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.38468 234.4
[M+Na]+ 546.36662 231.3
[M-H]- 522.37012 237.5
[M+NH4]+ 541.41122 238.3
[M+K]+ 562.34056 225.6
[M+H-H2O]+ 506.37466 224.4
[M+HCOO]- 568.37560 237.4
[M+CH3COO]- 582.39125 251.2
[M+Na-2H]- 544.35207 224.1
[M]+ 523.37685 226.7
[M]- 523.37795 226.7
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.