PubChemLite - Onvansertib (C24H27F3N8O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC(=C(C=C2)OC(F)(F)F)NC3=NC=C4CCC5=C(C4=N3)N(N=C5C(=O)N)CCO

InChI

InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)

InChIKey

QHLVBNKYJGBCQJ-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

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]+	533.22308	214.8
[M+Na]+	555.20502	221.3
[M+NH4]+	550.24962	215.4
[M+K]+	571.17896	220.3
[M-H]-	531.20852	212.4
[M+Na-2H]-	553.19047	215.5
[M]+	532.21525	214.3
[M]-	532.21635	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.22308

214.8

[M+Na]+

555.20502

221.3

[M+NH4]+

550.24962

215.4

[M+K]+

571.17896

220.3

[M-H]-

531.20852

212.4

[M+Na-2H]-

553.19047

215.5

[M]+

532.21525

214.3

[M]-

532.21635

214.3

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

Onvansertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe