PubChemLite - Momelotinib (C23H22N6O2)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N

InChI

InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)

InChIKey

ZVHNDZWQTBEVRY-UHFFFAOYSA-N

Compound name

N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

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]+	415.18770	208.8
[M+Na]+	437.16964	221.5
[M+NH4]+	432.21424	210.9
[M+K]+	453.14358	210.4
[M-H]-	413.17314	209.0
[M+Na-2H]-	435.15509	214.4
[M]+	414.17987	209.7
[M]-	414.18097	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.18770

208.8

[M+Na]+

437.16964

221.5

[M+NH4]+

432.21424

210.9

[M+K]+

453.14358

210.4

[M-H]-

413.17314

209.0

[M+Na-2H]-

435.15509

214.4

[M]+

414.17987

209.7

[M]-

414.18097

209.7

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

Momelotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe