PubChemLite - Pexmetinib (C31H33FN6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NCC3=C(C=CC(=C3)F)OC4=CC5=C(C=C4)N(N=C5)CCO

InChI

InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)

InChIKey

LNMRSSIMGCDUTP-UHFFFAOYSA-N

Compound name

1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]methyl]urea

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]+	557.26708	237.6
[M+Na]+	579.24902	249.6
[M+NH4]+	574.29362	240.4
[M+K]+	595.22296	246.9
[M-H]-	555.25252	241.7
[M+Na-2H]-	577.23447	244.2
[M]+	556.25925	240.2
[M]-	556.26035	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.26708

237.6

[M+Na]+

579.24902

249.6

[M+NH4]+

574.29362

240.4

[M+K]+

595.22296

246.9

[M-H]-

555.25252

241.7

[M+Na-2H]-

577.23447

244.2

[M]+

556.25925

240.2

[M]-

556.26035

240.2

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

Pexmetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe