PubChemLite - Eltrombopag metabolite f (C35H37N7O10S)

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)NCC(=O)O)NC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C35H37N7O10S/c1-18-13-23(10-9-22(18)16-53-17-27(32(47)37-15-29(44)45)38-28(43)12-11-25(36)35(51)52)42-33(48)30(19(2)41-42)40-39-26-8-4-7-24(31(26)46)20-5-3-6-21(14-20)34(49)50/h3-10,13-14,25,27,41,46H,11-12,15-17,36H2,1-2H3,(H,37,47)(H,38,43)(H,44,45)(H,49,50)(H,51,52)

InChIKey

BNMCUBKZZQCYRM-UHFFFAOYSA-N

Compound name

3-[3-[[2-[4-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]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]+	748.23952	267.2
[M+Na]+	770.22146	273.6
[M-H]-	746.22496	269.2
[M+NH4]+	765.26606	271.3
[M+K]+	786.19540	266.1
[M+H-H2O]+	730.22950	246.8
[M+HCOO]-	792.23044	271.9
[M+CH3COO]-	806.24609	274.8
[M+Na-2H]-	768.20691	291.2
[M]+	747.23169	306.2
[M]-	747.23279	306.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.23952

267.2

[M+Na]+

770.22146

273.6

[M-H]-

746.22496

269.2

[M+NH4]+

765.26606

271.3

[M+K]+

786.19540

266.1

[M+H-H2O]+

730.22950

246.8

[M+HCOO]-

792.23044

271.9

[M+CH3COO]-

806.24609

274.8

[M+Na-2H]-

768.20691

291.2

[M]+

747.23169

306.2

[M]-

747.23279

306.2

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

Eltrombopag metabolite f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe