PubChemLite - Eltrombopag metabolite k (C21H21NO10)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=CC(=C1OC2C(C(C(C(O2)C(=O)O)O)O)O)C3=CC(=CC=C3)C(=O)O

InChI

InChI=1S/C21H21NO10/c1-9(23)22-13-7-3-6-12(10-4-2-5-11(8-10)19(27)28)17(13)31-21-16(26)14(24)15(25)18(32-21)20(29)30/h2-8,14-16,18,21,24-26H,1H3,(H,22,23)(H,27,28)(H,29,30)

InChIKey

WSNCGMGDGZPBBR-UHFFFAOYSA-N

Compound name

6-[2-acetamido-6-(3-carboxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	448.12383	198.7
[M+Na]+	470.10577	201.5
[M-H]-	446.10927	202.7
[M+NH4]+	465.15037	201.8
[M+K]+	486.07971	201.7
[M+H-H2O]+	430.11381	189.7
[M+HCOO]-	492.11475	209.3
[M+CH3COO]-	506.13040	227.6
[M+Na-2H]-	468.09122	194.7
[M]+	447.11600	197.6
[M]-	447.11710	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.12383

198.7

[M+Na]+

470.10577

201.5

[M-H]-

446.10927

202.7

[M+NH4]+

465.15037

201.8

[M+K]+

486.07971

201.7

[M+H-H2O]+

430.11381

189.7

[M+HCOO]-

492.11475

209.3

[M+CH3COO]-

506.13040

227.6

[M+Na-2H]-

468.09122

194.7

[M]+

447.11600

197.6

[M]-

447.11710

197.6

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

Eltrombopag metabolite k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe