PubChemLite - Chembl4785613 (C30H36N2O4)

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)N(C)CC3=CC=CC=C3)C)C

InChI

InChI=1S/C30H36N2O4/c1-18-14-15-23(16-19(18)2)25-21(4)31-26(28(33)32(8)17-22-12-10-9-11-13-22)20(3)24(25)27(29(34)35)36-30(5,6)7/h9-16,27H,17H2,1-8H3,(H,34,35)

InChIKey

UHNPJOPGSXQZNF-UHFFFAOYSA-N

Compound name

2-[2-[benzyl(methyl)carbamoyl]-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]+	489.27480	221.6
[M+Na]+	511.25674	226.0
[M-H]-	487.26024	230.0
[M+NH4]+	506.30134	227.2
[M+K]+	527.23068	223.1
[M+H-H2O]+	471.26478	210.9
[M+HCOO]-	533.26572	236.8
[M+CH3COO]-	547.28137	249.6
[M+Na-2H]-	509.24219	217.0
[M]+	488.26697	226.8
[M]-	488.26807	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.27480

221.6

[M+Na]+

511.25674

226.0

[M-H]-

487.26024

230.0

[M+NH4]+

506.30134

227.2

[M+K]+

527.23068

223.1

[M+H-H2O]+

471.26478

210.9

[M+HCOO]-

533.26572

236.8

[M+CH3COO]-

547.28137

249.6

[M+Na-2H]-

509.24219

217.0

[M]+

488.26697

226.8

[M]-

488.26807

226.8

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

Chembl4785613

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe