Totrombopag [inn] (C25H22N8O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N2C(=O)C(C(=N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C5=NNN=N5)C

InChI

InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,22,34H,1-3H3,(H,28,29,31,32)

InChIKey

KWJKFQSAMABKBG-UHFFFAOYSA-N

Compound name

2-(3,4-dimethylphenyl)-4-[[2-hydroxy-3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]diazenyl]-5-methyl-4H-pyrazol-3-one

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]+	467.193856	213.3
[M+Na]+	489.175798	222.6
[M-H]-	465.179304	224.0
[M+NH4]+	484.220403	216.0
[M+K]+	505.149738	213.9
[M+H-H2O]+	449.183840	199.6
[M+HCOO]-	511.184781	231.9
[M+CH3COO]-	525.200431	221.0
[M+Na-2H]-	487.161246	211.2
[M]+	466.18603142	214.6
[M]-	466.18712858	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.193856

213.3

[M+Na]+

489.175798

222.6

[M-H]-

465.179304

224.0

[M+NH4]+

484.220403

216.0

[M+K]+

505.149738

213.9

[M+H-H2O]+

449.183840

199.6

[M+HCOO]-

511.184781

231.9

[M+CH3COO]-

525.200431

221.0

[M+Na-2H]-

487.161246

211.2

[M]+

466.18603142

214.6

[M]-

466.18712858

214.6

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

Totrombopag [inn]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe