Ontunisertib (C27H21F2N5O)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)CC(=O)NCC5=C(C=CC=C5F)F

InChI

InChI=1S/C27H21F2N5O/c1-17-6-4-11-25(32-17)27-21(18-12-13-30-24-10-3-2-7-19(18)24)15-34(33-27)16-26(35)31-14-20-22(28)8-5-9-23(20)29/h2-13,15H,14,16H2,1H3,(H,31,35)

InChIKey

QGXRIRYULXOGDQ-UHFFFAOYSA-N

Compound name

N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide

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]+	470.178696	215.6
[M+Na]+	492.160638	225.3
[M-H]-	468.164144	222.4
[M+NH4]+	487.205243	220.0
[M+K]+	508.134578	215.0
[M+H-H2O]+	452.168680	200.0
[M+HCOO]-	514.169621	232.0
[M+CH3COO]-	528.185271	222.8
[M+Na-2H]-	490.146086	216.1
[M]+	469.17087142	216.2
[M]-	469.17196858	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.178696

215.6

[M+Na]+

492.160638

225.3

[M-H]-

468.164144

222.4

[M+NH4]+

487.205243

220.0

[M+K]+

508.134578

215.0

[M+H-H2O]+

452.168680

200.0

[M+HCOO]-

514.169621

232.0

[M+CH3COO]-

528.185271

222.8

[M+Na-2H]-

490.146086

216.1

[M]+

469.17087142

216.2

[M]-

469.17196858

216.2

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

Ontunisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe