PubChemLite - Mubritinib (C25H23F3N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCCCN2C=CN=N2)OCC3=COC(=N3)/C=C/C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+

InChIKey

ZTFBIUXIQYRUNT-MDWZMJQESA-N

Compound name

4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

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]+	469.18458	210.9
[M+Na]+	491.16652	222.2
[M+NH4]+	486.21112	213.4
[M+K]+	507.14046	218.3
[M-H]-	467.17002	211.7
[M+Na-2H]-	489.15197	217.2
[M]+	468.17675	212.5
[M]-	468.17785	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.18458

210.9

[M+Na]+

491.16652

222.2

[M+NH4]+

486.21112

213.4

[M+K]+

507.14046

218.3

[M-H]-

467.17002

211.7

[M+Na-2H]-

489.15197

217.2

[M]+

468.17675

212.5

[M]-

468.17785

212.5

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

Mubritinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe