PubChemLite - Eltrombopag metabolite g (C28H27N5O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)CSCC(C(=O)O)N

InChI

InChI=1S/C28H27N5O6S/c1-15-11-20(10-9-19(15)13-40-14-22(29)28(38)39)33-26(35)24(16(2)32-33)31-30-23-8-4-7-21(25(23)34)17-5-3-6-18(12-17)27(36)37/h3-12,22,32,34H,13-14,29H2,1-2H3,(H,36,37)(H,38,39)

InChIKey

WQZANSUNXCWHJM-UHFFFAOYSA-N

Compound name

3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]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]+	562.17548	231.7
[M+Na]+	584.15742	235.9
[M-H]-	560.16092	240.0
[M+NH4]+	579.20202	232.4
[M+K]+	600.13136	230.2
[M+H-H2O]+	544.16546	221.2
[M+HCOO]-	606.16640	244.9
[M+CH3COO]-	620.18205	257.7
[M+Na-2H]-	582.14287	226.6
[M]+	561.16765	234.8
[M]-	561.16875	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.17548

231.7

[M+Na]+

584.15742

235.9

[M-H]-

560.16092

240.0

[M+NH4]+

579.20202

232.4

[M+K]+

600.13136

230.2

[M+H-H2O]+

544.16546

221.2

[M+HCOO]-

606.16640

244.9

[M+CH3COO]-

620.18205

257.7

[M+Na-2H]-

582.14287

226.6

[M]+

561.16765

234.8

[M]-

561.16875

234.8

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

Eltrombopag metabolite g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe