PubChemLite - Sunitinib n-oxide (C22H27FN4O3)

Structural Information

Molecular Formula

SMILES

CC[N+](CC)(CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C)[O-]

InChI

InChI=1S/C22H27FN4O3/c1-5-27(30,6-2)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

DNCVCKYIYMUMFC-ATVHPVEESA-N

Compound name

N,N-diethyl-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethanamine oxide

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]+	415.21401	200.0
[M+Na]+	437.19595	205.3
[M-H]-	413.19945	201.7
[M+NH4]+	432.24055	210.7
[M+K]+	453.16989	193.6
[M+H-H2O]+	397.20399	196.5
[M+HCOO]-	459.20493	215.5
[M+CH3COO]-	473.22058	219.2
[M+Na-2H]-	435.18140	200.1
[M]+	414.20618	196.0
[M]-	414.20728	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.21401

200.0

[M+Na]+

437.19595

205.3

[M-H]-

413.19945

201.7

[M+NH4]+

432.24055

210.7

[M+K]+

453.16989

193.6

[M+H-H2O]+

397.20399

196.5

[M+HCOO]-

459.20493

215.5

[M+CH3COO]-

473.22058

219.2

[M+Na-2H]-

435.18140

200.1

[M]+

414.20618

196.0

[M]-

414.20728

196.0

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

Sunitinib n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe