PubChemLite - Clifutinib (C29H34N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C#CC3=CC=C(C=C3)OCCCN4CCOCC4

InChI

InChI=1S/C29H34N4O4/c1-29(2,3)26-21-27(32-37-26)31-28(34)30-24-11-7-22(8-12-24)5-6-23-9-13-25(14-10-23)36-18-4-15-33-16-19-35-20-17-33/h7-14,21H,4,15-20H2,1-3H3,(H2,30,31,32,34)

InChIKey

DWZXYPARIPYQKS-UHFFFAOYSA-N

Compound name

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]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]+	503.26528	224.9
[M+Na]+	525.24722	228.7
[M-H]-	501.25072	229.9
[M+NH4]+	520.29182	225.1
[M+K]+	541.22116	222.6
[M+H-H2O]+	485.25526	206.3
[M+HCOO]-	547.25620	233.2
[M+CH3COO]-	561.27185	244.3
[M+Na-2H]-	523.23267	222.6
[M]+	502.25745	218.5
[M]-	502.25855	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.26528

224.9

[M+Na]+

525.24722

228.7

[M-H]-

501.25072

229.9

[M+NH4]+

520.29182

225.1

[M+K]+

541.22116

222.6

[M+H-H2O]+

485.25526

206.3

[M+HCOO]-

547.25620

233.2

[M+CH3COO]-

561.27185

244.3

[M+Na-2H]-

523.23267

222.6

[M]+

502.25745

218.5

[M]-

502.25855

218.5

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

Clifutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe