PubChemLite - Chembl4790071 (C29H35N3O4)

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)NC(=O)NCC3=CC=CC=C3)C)C

InChI

InChI=1S/C29H35N3O4/c1-17-13-14-22(15-18(17)2)24-20(4)31-26(32-28(35)30-16-21-11-9-8-10-12-21)19(3)23(24)25(27(33)34)36-29(5,6)7/h8-15,25H,16H2,1-7H3,(H,33,34)(H2,30,31,32,35)

InChIKey

ONYCWTNIPVOROM-UHFFFAOYSA-N

Compound name

2-[2-(benzylcarbamoylamino)-5-(3,4-dimethylphenyl)-3,6-dimethylpyridin-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]+	490.27004	223.8
[M+Na]+	512.25198	227.6
[M-H]-	488.25548	231.0
[M+NH4]+	507.29658	228.5
[M+K]+	528.22592	223.7
[M+H-H2O]+	472.26002	213.1
[M+HCOO]-	534.26096	239.9
[M+CH3COO]-	548.27661	248.4
[M+Na-2H]-	510.23743	220.8
[M]+	489.26221	226.7
[M]-	489.26331	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.27004

223.8

[M+Na]+

512.25198

227.6

[M-H]-

488.25548

231.0

[M+NH4]+

507.29658

228.5

[M+K]+

528.22592

223.7

[M+H-H2O]+

472.26002

213.1

[M+HCOO]-

534.26096

239.9

[M+CH3COO]-

548.27661

248.4

[M+Na-2H]-

510.23743

220.8

[M]+

489.26221

226.7

[M]-

489.26331

226.7

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

Chembl4790071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe