PubChemLite - 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-methylpyridin-2-yl)-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]+	470.17870	215.6
[M+Na]+	492.16064	225.3
[M-H]-	468.16414	222.4
[M+NH4]+	487.20524	220.0
[M+K]+	508.13458	215.0
[M+H-H2O]+	452.16868	200.0
[M+HCOO]-	514.16962	232.0
[M+CH3COO]-	528.18527	222.8
[M+Na-2H]-	490.14609	216.1
[M]+	469.17087	216.2
[M]-	469.17197	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17870

215.6

[M+Na]+

492.16064

225.3

[M-H]-

468.16414

222.4

[M+NH4]+

487.20524

220.0

[M+K]+

508.13458

215.0

[M+H-H2O]+

452.16868

200.0

[M+HCOO]-

514.16962

232.0

[M+CH3COO]-

528.18527

222.8

[M+Na-2H]-

490.14609

216.1

[M]+

469.17087

216.2

[M]-

469.17197

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