PubChemLite - 4-((alpha-(4-fluorophenyl)-2-piperidinobenzyl)aminocarbonylmethyl)benzoic acid (C27H27FN2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27FN2O3/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

HQAZNMFXFCFARA-UHFFFAOYSA-N

Compound name

4-[2-[[(4-fluorophenyl)-(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]+	447.20784	207.7
[M+Na]+	469.18978	208.5
[M-H]-	445.19328	214.4
[M+NH4]+	464.23438	212.3
[M+K]+	485.16372	202.3
[M+H-H2O]+	429.19782	194.7
[M+HCOO]-	491.19876	220.6
[M+CH3COO]-	505.21441	231.9
[M+Na-2H]-	467.17523	204.9
[M]+	446.20001	200.5
[M]-	446.20111	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20784

207.7

[M+Na]+

469.18978

208.5

[M-H]-

445.19328

214.4

[M+NH4]+

464.23438

212.3

[M+K]+

485.16372

202.3

[M+H-H2O]+

429.19782

194.7

[M+HCOO]-

491.19876

220.6

[M+CH3COO]-

505.21441

231.9

[M+Na-2H]-

467.17523

204.9

[M]+

446.20001

200.5

[M]-

446.20111

200.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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