CID 477360

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

Structural Information

Molecular Formula
C31H48N4O4
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CC(=O)NC)CC4=CC=CC=C4)O
InChI
InChI=1S/C31H48N4O4/c1-31(2,3)33-29(38)27-16-22-12-8-9-13-23(22)18-34(27)19-26(36)20-35-25(14-21-10-6-5-7-11-21)15-24(30(35)39)17-28(37)32-4/h5-7,10-11,22-27,36H,8-9,12-20H2,1-4H3,(H,32,37)(H,33,38)/t22-,23+,24?,25-,26?,27?/m0/s1
InChIKey
QHNLSQVVEQOYDG-CKFJQVDDSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-[2-(methylamino)-2-oxoethyl]-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

540.36755 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.37483 234.1
[M+Na]+ 563.35677 230.4
[M-H]- 539.36027 237.4
[M+NH4]+ 558.40137 237.1
[M+K]+ 579.33071 226.2
[M+H-H2O]+ 523.36481 224.2
[M+HCOO]- 585.36575 238.8
[M+CH3COO]- 599.38140 255.4
[M+Na-2H]- 561.34222 226.0
[M]+ 540.36700 227.0
[M]- 540.36810 227.0
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.