CID 477348

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

Structural Information

Molecular Formula
C30H45N3O4
SMILES
CC(=O)C1C[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/C30H45N3O4/c1-20(34)26-16-24(14-21-10-6-5-7-11-21)33(29(26)37)19-25(35)18-32-17-23-13-9-8-12-22(23)15-27(32)28(36)31-30(2,3)4/h5-7,10-11,22-27,35H,8-9,12-19H2,1-4H3,(H,31,36)/t22-,23+,24-,25?,26?,27?/m0/s1
InChIKey
QEWCABFKOCMLLS-PQBMKOBUSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-3-acetyl-5-benzyl-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

511.341 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.34828 228.2
[M+Na]+ 534.33022 225.8
[M-H]- 510.33372 231.8
[M+NH4]+ 529.37482 232.6
[M+K]+ 550.30416 221.4
[M+H-H2O]+ 494.33826 218.6
[M+HCOO]- 556.33920 232.2
[M+CH3COO]- 570.35485 247.7
[M+Na-2H]- 532.31567 219.4
[M]+ 511.34045 221.4
[M]- 511.34155 221.4
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.