Chembl4754803 (C28H34N2O4)

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)NC3=CC=C(C=C3)OC)C)C

InChI

InChI=1S/C28H34N2O4/c1-16-9-10-20(15-17(16)2)24-19(4)29-26(30-21-11-13-22(33-8)14-12-21)18(3)23(24)25(27(31)32)34-28(5,6)7/h9-15,25H,1-8H3,(H,29,30)(H,31,32)

InChIKey

SUNHEGLFVGJONL-UHFFFAOYSA-N

Compound name

2-[5-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-3,6-dimethyl-4-pyridinyl]-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]+	463.259136	216.8
[M+Na]+	485.241078	222.8
[M-H]-	461.244584	224.4
[M+NH4]+	480.285683	223.3
[M+K]+	501.215018	218.9
[M+H-H2O]+	445.249120	206.4
[M+HCOO]-	507.250061	232.9
[M+CH3COO]-	521.265711	242.6
[M+Na-2H]-	483.226526	214.0
[M]+	462.25131142	221.9
[M]-	462.25240858	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.259136

216.8

[M+Na]+

485.241078

222.8

[M-H]-

461.244584

224.4

[M+NH4]+

480.285683

223.3

[M+K]+

501.215018

218.9

[M+H-H2O]+

445.249120

206.4

[M+HCOO]-

507.250061

232.9

[M+CH3COO]-

521.265711

242.6

[M+Na-2H]-

483.226526

214.0

[M]+

462.25131142

221.9

[M]-

462.25240858

221.9

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

Chembl4754803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe