PubChemLite - Pazopanib metabolite m24 (C21H23N7O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)CO)C)S(=O)(=O)N

InChI

InChI=1S/C21H23N7O3S/c1-13-4-5-14(10-19(13)32(22,30)31)24-21-23-9-8-20(25-21)27(2)15-6-7-16-17(11-15)26-28(3)18(16)12-29/h4-11,29H,12H2,1-3H3,(H2,22,30,31)(H,23,24,25)

InChIKey

KRXYEFGZHAJXHW-UHFFFAOYSA-N

Compound name

5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

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]+	454.16558	207.2
[M+Na]+	476.14752	216.9
[M-H]-	452.15102	214.4
[M+NH4]+	471.19212	213.1
[M+K]+	492.12146	210.4
[M+H-H2O]+	436.15556	197.3
[M+HCOO]-	498.15650	222.8
[M+CH3COO]-	512.17215	215.6
[M+Na-2H]-	474.13297	211.0
[M]+	453.15775	212.5
[M]-	453.15885	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.16558

207.2

[M+Na]+

476.14752

216.9

[M-H]-

452.15102

214.4

[M+NH4]+

471.19212

213.1

[M+K]+

492.12146

210.4

[M+H-H2O]+

436.15556

197.3

[M+HCOO]-

498.15650

222.8

[M+CH3COO]-

512.17215

215.6

[M+Na-2H]-

474.13297

211.0

[M]+

453.15775

212.5

[M]-

453.15885

212.5

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

Pazopanib metabolite m24

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe