Sunitinib (C22H27FN4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

InChIKey

WINHZLLDWRZWRT-ATVHPVEESA-N

Compound name

N-[2-(diethylamino)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]+	399.219076	198.9
[M+Na]+	421.201018	205.2
[M-H]-	397.204524	202.0
[M+NH4]+	416.245623	211.3
[M+K]+	437.174958	198.8
[M+H-H2O]+	381.209060	190.0
[M+HCOO]-	443.210001	216.3
[M+CH3COO]-	457.225651	228.9
[M+Na-2H]-	419.186466	193.5
[M]+	398.21125142	198.3
[M]-	398.21234858	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.219076

198.9

[M+Na]+

421.201018

205.2

[M-H]-

397.204524

202.0

[M+NH4]+

416.245623

211.3

[M+K]+

437.174958

198.8

[M+H-H2O]+

381.209060

190.0

[M+HCOO]-

443.210001

216.3

[M+CH3COO]-

457.225651

228.9

[M+Na-2H]-

419.186466

193.5

[M]+

398.21125142

198.3

[M]-

398.21234858

198.3

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

Sunitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe