PubChemLite - 4-((alpha-(4-chlorophenyl)-2-piperidinobenzyl)aminocarbonylmethyl)benzoic acid (C27H27ClN2O3)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2=CC=CC=C2C(C3=CC=C(C=C3)Cl)NC(=O)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H27ClN2O3/c28-22-14-12-20(13-15-22)26(23-6-2-3-7-24(23)30-16-4-1-5-17-30)29-25(31)18-19-8-10-21(11-9-19)27(32)33/h2-3,6-15,26H,1,4-5,16-18H2,(H,29,31)(H,32,33)

InChIKey

PHCBSBUTMGVSJN-UHFFFAOYSA-N

Compound name

4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	463.17830	210.1
[M+Na]+	485.16024	211.8
[M-H]-	461.16374	218.1
[M+NH4]+	480.20484	215.2
[M+K]+	501.13418	204.8
[M+H-H2O]+	445.16828	198.7
[M+HCOO]-	507.16922	219.8
[M+CH3COO]-	521.18487	215.8
[M+Na-2H]-	483.14569	207.7
[M]+	462.17047	206.7
[M]-	462.17157	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.17830

210.1

[M+Na]+

485.16024

211.8

[M-H]-

461.16374

218.1

[M+NH4]+

480.20484

215.2

[M+K]+

501.13418

204.8

[M+H-H2O]+

445.16828

198.7

[M+HCOO]-

507.16922

219.8

[M+CH3COO]-

521.18487

215.8

[M+Na-2H]-

483.14569

207.7

[M]+

462.17047

206.7

[M]-

462.17157

206.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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