CID 477379

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

Structural Information

Molecular Formula
C34H48N4O3
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CC4=CC=NC=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C34H48N4O3/c1-34(2,3)36-32(40)31-20-26-11-7-8-12-27(26)21-37(31)22-30(39)23-38-29(18-24-9-5-4-6-10-24)19-28(33(38)41)17-25-13-15-35-16-14-25/h4-6,9-10,13-16,26-31,39H,7-8,11-12,17-23H2,1-3H3,(H,36,40)/t26-,27+,28?,29-,30?,31?/m0/s1
InChIKey
IJIJZSVDMFCSGQ-ZXZPKSAYSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)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

560.3726 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.37988 240.7
[M+Na]+ 583.36182 237.6
[M-H]- 559.36532 245.6
[M+NH4]+ 578.40642 241.1
[M+K]+ 599.33576 231.0
[M+H-H2O]+ 543.36986 227.9
[M+HCOO]- 605.37080 243.7
[M+CH3COO]- 619.38645 255.3
[M+Na-2H]- 581.34727 232.7
[M]+ 560.37205 232.6
[M]- 560.37315 232.6
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.