CID 3021462

4-((alpha-(4-methylphenyl)-2-piperidinobenzyl)aminocarbonylmethyl)benzoic acid

Structural Information

Molecular Formula
C28H30N2O3
SMILES
CC1=CC=C(C=C1)C(C2=CC=CC=C2N3CCCCC3)NC(=O)CC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C28H30N2O3/c1-20-9-13-22(14-10-20)27(24-7-3-4-8-25(24)30-17-5-2-6-18-30)29-26(31)19-21-11-15-23(16-12-21)28(32)33/h3-4,7-16,27H,2,5-6,17-19H2,1H3,(H,29,31)(H,32,33)
InChIKey
MEFOPTMOBQDUIL-UHFFFAOYSA-N
Compound name
4-[2-[[(4-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

442.22565 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.23293 210.9
[M+Na]+ 465.21487 223.5
[M+NH4]+ 460.25947 216.9
[M+K]+ 481.18881 215.7
[M-H]- 441.21837 218.1
[M+Na-2H]- 463.20032 219.8
[M]+ 442.22510 214.6
[M]- 442.22620 214.6
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

patents stripe