N-desethyl sunitinib (C20H23FN4O2)

Structural Information

Molecular Formula

SMILES

CCNCCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C

InChI

InChI=1S/C20H23FN4O2/c1-4-22-7-8-23-20(27)18-11(2)17(24-12(18)3)10-15-14-9-13(21)5-6-16(14)25-19(15)26/h5-6,9-10,22,24H,4,7-8H2,1-3H3,(H,23,27)(H,25,26)/b15-10-

InChIKey

LIZNIAKSBJKPQC-GDNBJRDFSA-N

Compound name

N-[2-(ethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-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]+	371.18778	189.6
[M+Na]+	393.16972	196.8
[M-H]-	369.17322	191.7
[M+NH4]+	388.21432	202.6
[M+K]+	409.14366	189.4
[M+H-H2O]+	353.17776	181.2
[M+HCOO]-	415.17870	207.2
[M+CH3COO]-	429.19435	220.0
[M+Na-2H]-	391.15517	186.0
[M]+	370.17995	187.2
[M]-	370.18105	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.18778

189.6

[M+Na]+

393.16972

196.8

[M-H]-

369.17322

191.7

[M+NH4]+

388.21432

202.6

[M+K]+

409.14366

189.4

[M+H-H2O]+

353.17776

181.2

[M+HCOO]-

415.17870

207.2

[M+CH3COO]-

429.19435

220.0

[M+Na-2H]-

391.15517

186.0

[M]+

370.17995

187.2

[M]-

370.18105

187.2

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

N-desethyl sunitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe