CID 477346

(4as,8as)-2-[3-[(5r)-3-acetonyl-5-benzyl-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
C31H47N3O4
SMILES
CC(=O)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/C31H47N3O4/c1-21(35)14-25-16-26(15-22-10-6-5-7-11-22)34(30(25)38)20-27(36)19-33-18-24-13-9-8-12-23(24)17-28(33)29(37)32-31(2,3)4/h5-7,10-11,23-28,36H,8-9,12-20H2,1-4H3,(H,32,37)/t23-,24+,25?,26-,27?,28?/m0/s1
InChIKey
QJTGCOLVBLRGAM-JXYQGFDSSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-2-oxo-3-(2-oxopropyl)pyrrolidin-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

525.3566 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.36388 232.4
[M+Na]+ 548.34582 229.5
[M-H]- 524.34932 235.7
[M+NH4]+ 543.39042 236.1
[M+K]+ 564.31976 224.9
[M+H-H2O]+ 508.35386 222.5
[M+HCOO]- 570.35480 235.9
[M+CH3COO]- 584.37045 250.6
[M+Na-2H]- 546.33127 223.1
[M]+ 525.35605 225.8
[M]- 525.35715 225.8
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.