PubChemLite - Zunsemetinib (C25H22ClF2N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)N1C2=CC(=NC=C2C)C3=NC(=NC=C3)C(C)(C)O)Cl)OCC4=C(C=C(C=N4)F)F

InChI

InChI=1S/C25H22ClF2N5O3/c1-13-10-30-18(17-5-6-29-24(32-17)25(3,4)35)9-20(13)33-14(2)7-21(22(26)23(33)34)36-12-19-16(28)8-15(27)11-31-19/h5-11,35H,12H2,1-4H3

InChIKey

FQPQMJULRZINPV-UHFFFAOYSA-N

Compound name

3-chloro-4-[(3,5-difluoropyridin-2-yl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methylpyridin-4-yl]-6-methylpyridin-2-one

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]+	514.14522	227.1
[M+Na]+	536.12716	243.6
[M+NH4]+	531.17176	229.6
[M+K]+	552.10110	236.1
[M-H]-	512.13066	229.0
[M+Na-2H]-	534.11261	234.6
[M]+	513.13739	230.3
[M]-	513.13849	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.14522

227.1

[M+Na]+

536.12716

243.6

[M+NH4]+

531.17176

229.6

[M+K]+

552.10110

236.1

[M-H]-

512.13066

229.0

[M+Na-2H]-

534.11261

234.6

[M]+

513.13739

230.3

[M]-

513.13849

230.3

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

Zunsemetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe