PubChemLite - Omidenepag (C23H22N6O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=NC(=C1)NCC(=O)O)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=CC=C4

InChI

InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31)

InChIKey

YHGSTSNEOJUIRN-UHFFFAOYSA-N

Compound name

2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]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]+	479.14961	207.4
[M+Na]+	501.13155	212.3
[M-H]-	477.13505	215.4
[M+NH4]+	496.17615	209.9
[M+K]+	517.10549	206.5
[M+H-H2O]+	461.13959	195.7
[M+HCOO]-	523.14053	221.6
[M+CH3COO]-	537.15618	235.5
[M+Na-2H]-	499.11700	211.0
[M]+	478.14178	210.2
[M]-	478.14288	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.14961

207.4

[M+Na]+

501.13155

212.3

[M-H]-

477.13505

215.4

[M+NH4]+

496.17615

209.9

[M+K]+

517.10549

206.5

[M+H-H2O]+

461.13959

195.7

[M+HCOO]-

523.14053

221.6

[M+CH3COO]-

537.15618

235.5

[M+Na-2H]-

499.11700

211.0

[M]+

478.14178

210.2

[M]-

478.14288

210.2

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

Omidenepag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe