PubChemLite - Claturafenib (C18H15Cl2F2N5O3S)

Structural Information

Molecular Formula

SMILES

CN1C=NC2=C(C1=O)C(=C(C=C2)NC3=C(C=CC(=C3Cl)NS(=O)(=O)N4CC(C4)F)F)Cl

InChI

InChI=1S/C18H15Cl2F2N5O3S/c1-26-8-23-11-4-5-12(15(19)14(11)18(26)28)24-17-10(22)2-3-13(16(17)20)25-31(29,30)27-6-9(21)7-27/h2-5,8-9,24-25H,6-7H2,1H3

InChIKey

SHENFUUACGRLOZ-UHFFFAOYSA-N

Compound name

N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide

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]+	490.03136	201.3
[M+Na]+	512.01330	211.2
[M-H]-	488.01680	204.6
[M+NH4]+	507.05790	201.2
[M+K]+	527.98724	206.4
[M+H-H2O]+	472.02134	184.4
[M+HCOO]-	534.02228	202.8
[M+CH3COO]-	548.03793	240.2
[M+Na-2H]-	509.99875	202.0
[M]+	489.02353	213.9
[M]-	489.02463	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.03136

201.3

[M+Na]+

512.01330

211.2

[M-H]-

488.01680

204.6

[M+NH4]+

507.05790

201.2

[M+K]+

527.98724

206.4

[M+H-H2O]+

472.02134

184.4

[M+HCOO]-

534.02228

202.8

[M+CH3COO]-

548.03793

240.2

[M+Na-2H]-

509.99875

202.0

[M]+

489.02353

213.9

[M]-

489.02463

213.9

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

Claturafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe