PubChemLite - 3-(1-{[methyl(phenylsulfonyl)amino]methyl}-3-(4-phenylpiperidyl)propyl)benzoic acid (C29H34N2O4S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CC(=CC=C3)C(=O)O)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H34N2O4S/c1-30(36(34,35)28-13-6-3-7-14-28)22-27(25-11-8-12-26(21-25)29(32)33)17-20-31-18-15-24(16-19-31)23-9-4-2-5-10-23/h2-14,21,24,27H,15-20,22H2,1H3,(H,32,33)

InChIKey

AZCSVQCIPQHWGN-UHFFFAOYSA-N

Compound name

3-[1-[benzenesulfonyl(methyl)amino]-4-(4-phenylpiperidin-1-yl)butan-2-yl]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]+	507.23122	220.0
[M+Na]+	529.21316	219.7
[M-H]-	505.21666	228.6
[M+NH4]+	524.25776	223.1
[M+K]+	545.18710	214.6
[M+H-H2O]+	489.22120	208.2
[M+HCOO]-	551.22214	228.9
[M+CH3COO]-	565.23779	241.9
[M+Na-2H]-	527.19861	218.2
[M]+	506.22339	218.4
[M]-	506.22449	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.23122

220.0

[M+Na]+

529.21316

219.7

[M-H]-

505.21666

228.6

[M+NH4]+

524.25776

223.1

[M+K]+

545.18710

214.6

[M+H-H2O]+

489.22120

208.2

[M+HCOO]-

551.22214

228.9

[M+CH3COO]-

565.23779

241.9

[M+Na-2H]-

527.19861

218.2

[M]+

506.22339

218.4

[M]-

506.22449

218.4

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

3-(1-{[methyl(phenylsulfonyl)amino]methyl}-3-(4-phenylpiperidyl)propyl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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