CID 6475524

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

Structural Information

Molecular Formula
C33H45N3O4
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](C/C(=C\C4=COC=C4)/C3=O)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H45N3O4/c1-33(2,3)34-31(38)30-18-25-11-7-8-12-26(25)19-35(30)20-29(37)21-36-28(16-23-9-5-4-6-10-23)17-27(32(36)39)15-24-13-14-40-22-24/h4-6,9-10,13-15,22,25-26,28-30,37H,7-8,11-12,16-21H2,1-3H3,(H,34,38)/b27-15+/t25-,26+,28-,29?,30?/m0/s1
InChIKey
WIWUJWUZLKEJRE-ZTCHLWKISA-N
Compound name
(4aS,8aS)-2-[3-[(3E,5S)-5-benzyl-3-(furan-3-ylmethylidene)-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

547.341 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.34828 236.6
[M+Na]+ 570.33022 234.2
[M-H]- 546.33372 244.3
[M+NH4]+ 565.37482 239.6
[M+K]+ 586.30416 229.5
[M+H-H2O]+ 530.33826 226.8
[M+HCOO]- 592.33920 241.7
[M+CH3COO]- 606.35485 251.0
[M+Na-2H]- 568.31567 226.9
[M]+ 547.34045 230.0
[M]- 547.34155 230.1
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.