PubChemLite - Hetrombopag (C25H22N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC3=C(CCCC3)C=C2)N=NC4=CC=CC(=C4O)C5=CC=C(O5)C(=O)O

InChI

InChI=1S/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,28,30H,2-3,5-6H2,1H3,(H,32,33)

InChIKey

YATJUTCKRWETAB-UHFFFAOYSA-N

Compound name

5-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]furan-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]+	459.16631	209.1
[M+Na]+	481.14825	222.2
[M+NH4]+	476.19285	213.8
[M+K]+	497.12219	220.3
[M-H]-	457.15175	216.6
[M+Na-2H]-	479.13370	215.6
[M]+	458.15848	212.8
[M]-	458.15958	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.16631

209.1

[M+Na]+

481.14825

222.2

[M+NH4]+

476.19285

213.8

[M+K]+

497.12219

220.3

[M-H]-

457.15175

216.6

[M+Na-2H]-

479.13370

215.6

[M]+

458.15848

212.8

[M]-

458.15958

212.8

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

Hetrombopag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe