PubChemLite - 4-((alpha-(3-methylphenyl)-2-piperidinobenzyl)aminocarbonylmethyl)benzoic acid (C28H30N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C(C2=CC=CC=C2N3CCCCC3)NC(=O)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C28H30N2O3/c1-20-8-7-9-23(18-20)27(24-10-3-4-11-25(24)30-16-5-2-6-17-30)29-26(31)19-21-12-14-22(15-13-21)28(32)33/h3-4,7-15,18,27H,2,5-6,16-17,19H2,1H3,(H,29,31)(H,32,33)

InChIKey

XZGWQUCHZYGSHG-UHFFFAOYSA-N

Compound name

4-[2-[[(3-methylphenyl)-(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]+	443.23293	208.6
[M+Na]+	465.21487	208.9
[M-H]-	441.21837	216.5
[M+NH4]+	460.25947	213.4
[M+K]+	481.18881	203.1
[M+H-H2O]+	425.22291	196.4
[M+HCOO]-	487.22385	222.2
[M+CH3COO]-	501.23950	232.2
[M+Na-2H]-	463.20032	206.0
[M]+	442.22510	202.7
[M]-	442.22620	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.23293

208.6

[M+Na]+

465.21487

208.9

[M-H]-

441.21837

216.5

[M+NH4]+

460.25947

213.4

[M+K]+

481.18881

203.1

[M+H-H2O]+

425.22291

196.4

[M+HCOO]-

487.22385

222.2

[M+CH3COO]-

501.23950

232.2

[M+Na-2H]-

463.20032

206.0

[M]+

442.22510

202.7

[M]-

442.22620

202.7

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

4-((alpha-(3-methylphenyl)-2-piperidinobenzyl)aminocarbonylmethyl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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