CID 26015

Isonipecotic acid, 4-phenyl-1-(beta-(1-pyrrolidinyl)phenethyl)-, ethyl ester, maleate (1:2)

Structural Information

Molecular Formula
C26H34N2O2
SMILES
CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCCC3)C4=CC=CC=C4
InChI
InChI=1S/C26H34N2O2/c1-2-30-25(29)26(23-13-7-4-8-14-23)15-19-27(20-16-26)21-24(28-17-9-10-18-28)22-11-5-3-6-12-22/h3-8,11-14,24H,2,9-10,15-21H2,1H3
InChIKey
ADQGITLAPWRYRC-UHFFFAOYSA-N
Compound name
ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.26202 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.26930 203.3
[M+Na]+ 429.25124 203.2
[M-H]- 405.25474 210.7
[M+NH4]+ 424.29584 213.0
[M+K]+ 445.22518 198.2
[M+H-H2O]+ 389.25928 190.9
[M+HCOO]- 451.26022 215.6
[M+CH3COO]- 465.27587 209.3
[M+Na-2H]- 427.23669 199.6
[M]+ 406.26147 197.0
[M]- 406.26257 197.0
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.