CID 26462

Isonipecotic acid, 1-(4,4-diphenyl-3-butenyl)-4-phenyl-, ethyl ester, hydrochloride

Structural Information

Molecular Formula
C30H33NO2
SMILES
CCOC(=O)C1(CCN(CC1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C30H33NO2/c1-2-33-29(32)30(27-17-10-5-11-18-27)20-23-31(24-21-30)22-12-19-28(25-13-6-3-7-14-25)26-15-8-4-9-16-26/h3-11,13-19H,2,12,20-24H2,1H3
InChIKey
CIWKHNUPIKBEGM-UHFFFAOYSA-N
Compound name
ethyl 1-(4,4-diphenylbut-3-enyl)-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.25113 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.25841 214.1
[M+Na]+ 462.24035 214.6
[M-H]- 438.24385 222.4
[M+NH4]+ 457.28495 221.7
[M+K]+ 478.21429 207.8
[M+H-H2O]+ 422.24839 200.8
[M+HCOO]- 484.24933 228.2
[M+CH3COO]- 498.26498 219.7
[M+Na-2H]- 460.22580 212.9
[M]+ 439.25058 209.4
[M]- 439.25168 209.4
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.