PubChemLite - Chembl4741337 (C31H34N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=C(N=C(C(=C2C(C(=O)O)OC(C)(C)C)C)NS(=O)(=O)C3=CC=CC4=CC=CC=C43)C)C

InChI

InChI=1S/C31H34N2O5S/c1-18-15-16-23(17-19(18)2)27-21(4)32-29(20(3)26(27)28(30(34)35)38-31(5,6)7)33-39(36,37)25-14-10-12-22-11-8-9-13-24(22)25/h8-17,28H,1-7H3,(H,32,33)(H,34,35)

InChIKey

QXMVPRRFGZDIGS-UHFFFAOYSA-N

Compound name

2-[3-(3,4-dimethylphenyl)-2,5-dimethyl-6-(naphthalen-1-ylsulfonylamino)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic 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]+	547.22618	233.2
[M+Na]+	569.20812	238.5
[M-H]-	545.21162	240.8
[M+NH4]+	564.25272	236.8
[M+K]+	585.18206	233.7
[M+H-H2O]+	529.21616	222.8
[M+HCOO]-	591.21710	241.6
[M+CH3COO]-	605.23275	253.8
[M+Na-2H]-	567.19357	233.0
[M]+	546.21835	239.4
[M]-	546.21945	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.22618

233.2

[M+Na]+

569.20812

238.5

[M-H]-

545.21162

240.8

[M+NH4]+

564.25272

236.8

[M+K]+

585.18206

233.7

[M+H-H2O]+

529.21616

222.8

[M+HCOO]-

591.21710

241.6

[M+CH3COO]-

605.23275

253.8

[M+Na-2H]-

567.19357

233.0

[M]+

546.21835

239.4

[M]-

546.21945

239.4

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

Chembl4741337

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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