PubChemLite - Nidufexor (C27H22ClN3O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(COC3=C2C=C(C=C3)Cl)C(=N1)C(=O)N(CC4=CC=CC=C4)CC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)

InChIKey

JYTIXGYXBIBOMN-UHFFFAOYSA-N

Compound name

4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[4,3-c]pyrazole-3-carbonyl)amino]methyl]benzoic 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]+	488.13716	215.6
[M+Na]+	510.11910	231.2
[M+NH4]+	505.16370	222.2
[M+K]+	526.09304	225.1
[M-H]-	486.12260	222.7
[M+Na-2H]-	508.10455	222.1
[M]+	487.12933	220.2
[M]-	487.13043	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13716

215.6

[M+Na]+

510.11910

231.2

[M+NH4]+

505.16370

222.2

[M+K]+

526.09304

225.1

[M-H]-

486.12260

222.7

[M+Na-2H]-

508.10455

222.1

[M]+

487.12933

220.2

[M]-

487.13043

220.2

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

Nidufexor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe