PubChemLite - Rebastinib (C30H28FN7O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5

InChI

InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)

InChIKey

WVXNSAVVKYZVOE-UHFFFAOYSA-N

Compound name

4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

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]+	554.23103	233.3
[M+Na]+	576.21297	239.3
[M-H]-	552.21647	241.9
[M+NH4]+	571.25757	233.7
[M+K]+	592.18691	232.5
[M+H-H2O]+	536.22101	219.1
[M+HCOO]-	598.22195	249.8
[M+CH3COO]-	612.23760	238.7
[M+Na-2H]-	574.19842	236.3
[M]+	553.22320	235.4
[M]-	553.22430	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.23103

233.3

[M+Na]+

576.21297

239.3

[M-H]-

552.21647

241.9

[M+NH4]+

571.25757

233.7

[M+K]+

592.18691

232.5

[M+H-H2O]+

536.22101

219.1

[M+HCOO]-

598.22195

249.8

[M+CH3COO]-

612.23760

238.7

[M+Na-2H]-

574.19842

236.3

[M]+

553.22320

235.4

[M]-

553.22430

235.4

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

Rebastinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe