CID 26472

Isonipecotic acid, 1-(4,4-diphenyl-3-oxobutyl)-4-phenyl-, ethyl ester, hydrobromide

Structural Information

Molecular Formula
C30H33NO3
SMILES
CCOC(=O)C1(CCN(CC1)CCC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C30H33NO3/c1-2-34-29(33)30(26-16-10-5-11-17-26)19-22-31(23-20-30)21-18-27(32)28(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-17,28H,2,18-23H2,1H3
InChIKey
OZEABLFAEDTEIU-UHFFFAOYSA-N
Compound name
ethyl 1-(3-oxo-4,4-diphenylbutyl)-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.24603 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.25331 216.2
[M+Na]+ 478.23525 216.1
[M-H]- 454.23875 224.6
[M+NH4]+ 473.27985 222.9
[M+K]+ 494.20919 210.8
[M+H-H2O]+ 438.24329 203.1
[M+HCOO]- 500.24423 229.5
[M+CH3COO]- 514.25988 232.0
[M+Na-2H]- 476.22070 214.2
[M]+ 455.24548 212.5
[M]- 455.24658 212.5
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.