PubChemLite - Chembl4754449 (C29H34N2O4)

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

InChI

InChI=1S/C29H34N2O4/c1-17-13-14-22(15-18(17)2)24-20(4)31-25(27(32)30-16-21-11-9-8-10-12-21)19(3)23(24)26(28(33)34)35-29(5,6)7/h8-15,26H,16H2,1-7H3,(H,30,32)(H,33,34)

InChIKey

ZRFUHGIEBCKFMJ-UHFFFAOYSA-N

Compound name

2-[2-(benzylcarbamoyl)-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]+	475.25914	219.0
[M+Na]+	497.24108	223.7
[M-H]-	473.24458	226.2
[M+NH4]+	492.28568	224.6
[M+K]+	513.21502	219.6
[M+H-H2O]+	457.24912	208.6
[M+HCOO]-	519.25006	234.1
[M+CH3COO]-	533.26571	243.7
[M+Na-2H]-	495.22653	215.5
[M]+	474.25131	222.7
[M]-	474.25241	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.25914

219.0

[M+Na]+

497.24108

223.7

[M-H]-

473.24458

226.2

[M+NH4]+

492.28568

224.6

[M+K]+

513.21502

219.6

[M+H-H2O]+

457.24912

208.6

[M+HCOO]-

519.25006

234.1

[M+CH3COO]-

533.26571

243.7

[M+Na-2H]-

495.22653

215.5

[M]+

474.25131

222.7

[M]-

474.25241

222.7

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

Chembl4754449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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