CID 477340

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

Structural Information

Molecular Formula
C31H47N3O3
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CC=C)CC4=CC=CC=C4)O
InChI
InChI=1S/C31H47N3O3/c1-5-11-24-17-26(16-22-12-7-6-8-13-22)34(30(24)37)21-27(35)20-33-19-25-15-10-9-14-23(25)18-28(33)29(36)32-31(2,3)4/h5-8,12-13,23-28,35H,1,9-11,14-21H2,2-4H3,(H,32,36)/t23-,24?,25+,26-,27?,28?/m0/s1
InChIKey
PSFXVYBKLKEBPQ-HEPHCXOBSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-2-oxo-3-prop-2-enylpyrrolidin-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

509.36176 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.36904 231.3
[M+Na]+ 532.35098 229.0
[M-H]- 508.35448 234.5
[M+NH4]+ 527.39558 235.9
[M+K]+ 548.32492 222.8
[M+H-H2O]+ 492.35902 221.1
[M+HCOO]- 554.35996 235.6
[M+CH3COO]- 568.37561 247.4
[M+Na-2H]- 530.33643 222.4
[M]+ 509.36121 223.8
[M]- 509.36231 223.8
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.