PubChemLite - 2-[2-[[4-[2-oxo-2-(p-tolyl)ethyl]sulfonylphenyl]carbamoyl]phenyl]benzoic acid (C29H23NO6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)CS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C29H23NO6S/c1-19-10-12-20(13-11-19)27(31)18-37(35,36)22-16-14-21(15-17-22)30-28(32)25-8-4-2-6-23(25)24-7-3-5-9-26(24)29(33)34/h2-17H,18H2,1H3,(H,30,32)(H,33,34)

InChIKey

VDHGEPBSFXVDEG-UHFFFAOYSA-N

Compound name

2-[2-[[4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylphenyl]carbamoyl]phenyl]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]+	514.13191	221.1
[M+Na]+	536.11385	224.9
[M-H]-	512.11735	231.8
[M+NH4]+	531.15845	225.0
[M+K]+	552.08779	219.7
[M+H-H2O]+	496.12189	210.2
[M+HCOO]-	558.12283	234.5
[M+CH3COO]-	572.13848	241.3
[M+Na-2H]-	534.09930	220.5
[M]+	513.12408	223.4
[M]-	513.12518	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.13191

221.1

[M+Na]+

536.11385

224.9

[M-H]-

512.11735

231.8

[M+NH4]+

531.15845

225.0

[M+K]+

552.08779

219.7

[M+H-H2O]+

496.12189

210.2

[M+HCOO]-

558.12283

234.5

[M+CH3COO]-

572.13848

241.3

[M+Na-2H]-

534.09930

220.5

[M]+

513.12408

223.4

[M]-

513.12518

223.4

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

2-[2-[[4-[2-oxo-2-(p-tolyl)ethyl]sulfonylphenyl]carbamoyl]phenyl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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