PubChemLite - Famitinib (C23H27FN4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1CCC2=C(C1=O)C(=C(N2)/C=C\3/C4=C(C=CC(=C4)F)NC3=O)C

InChI

InChI=1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/b17-13-

InChIKey

GKEYKDOLBLYGRB-LGMDPLHJSA-N

Compound name

5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

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]+	411.21908	203.1
[M+Na]+	433.20102	210.3
[M-H]-	409.20452	205.3
[M+NH4]+	428.24562	214.8
[M+K]+	449.17496	202.4
[M+H-H2O]+	393.20906	193.7
[M+HCOO]-	455.21000	215.4
[M+CH3COO]-	469.22565	229.0
[M+Na-2H]-	431.18647	197.2
[M]+	410.21125	201.1
[M]-	410.21235	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21908

203.1

[M+Na]+

433.20102

210.3

[M-H]-

409.20452

205.3

[M+NH4]+

428.24562

214.8

[M+K]+

449.17496

202.4

[M+H-H2O]+

393.20906

193.7

[M+HCOO]-

455.21000

215.4

[M+CH3COO]-

469.22565

229.0

[M+Na-2H]-

431.18647

197.2

[M]+

410.21125

201.1

[M]-

410.21235

201.1

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

Famitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe