CID 477350

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

Structural Information

Molecular Formula
C34H53N3O3
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)C4CCCCC4)CC5=CC=CC=C5)O
InChI
InChI=1S/C34H53N3O3/c1-34(2,3)35-32(39)31-19-26-16-10-11-17-27(26)21-36(31)22-29(38)23-37-28(18-24-12-6-4-7-13-24)20-30(33(37)40)25-14-8-5-9-15-25/h4,6-7,12-13,25-31,38H,5,8-11,14-23H2,1-3H3,(H,35,39)/t26-,27+,28-,29?,30?,31?/m0/s1
InChIKey
KIQUQSYTDGBDCD-BBYXKJKCSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-cyclohexyl-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

551.4087 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.41598 239.0
[M+Na]+ 574.39792 233.1
[M-H]- 550.40142 243.7
[M+NH4]+ 569.44252 240.9
[M+K]+ 590.37186 227.2
[M+H-H2O]+ 534.40596 227.4
[M+HCOO]- 596.40690 239.0
[M+CH3COO]- 610.42255 254.1
[M+Na-2H]- 572.38337 228.1
[M]+ 551.40815 226.2
[M]- 551.40925 226.2
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.