CID 477362

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

Structural Information

Molecular Formula
C31H49N3O4
SMILES
CCCC1C(=O)N(C(CO1)CC2=CC=CC=C2)CC(CN3C[C@H]4CCCC[C@H]4CC3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C31H49N3O4/c1-5-11-28-30(37)34(25(21-38-28)16-22-12-7-6-8-13-22)20-26(35)19-33-18-24-15-10-9-14-23(24)17-27(33)29(36)32-31(2,3)4/h6-8,12-13,23-28,35H,5,9-11,14-21H2,1-4H3,(H,32,36)/t23-,24+,25?,26?,27?,28?/m0/s1
InChIKey
KFZGCLDQLNVWAJ-XTTYCZBBSA-N
Compound name
(4aS,8aS)-2-[3-(5-benzyl-3-oxo-2-propylmorpholin-4-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

527.3723 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.37958 235.7
[M+Na]+ 550.36152 232.4
[M-H]- 526.36502 238.8
[M+NH4]+ 545.40612 236.2
[M+K]+ 566.33546 228.6
[M+H-H2O]+ 510.36956 223.9
[M+HCOO]- 572.37050 236.8
[M+CH3COO]- 586.38615 251.6
[M+Na-2H]- 548.34697 229.2
[M]+ 527.37175 228.7
[M]- 527.37285 228.7
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.