PubChemLite - Veonetinib (C27H28FN3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(N1)C=CC(=C2F)OC3=C4C=C(C(=CC4=NC=C3)OCCN5CC(C6(C5)CC6)O)OC

InChI

InChI=1S/C27H28FN3O4/c1-16-11-18-19(30-16)3-4-22(26(18)28)35-21-5-8-29-20-13-24(23(33-2)12-17(20)21)34-10-9-31-14-25(32)27(15-31)6-7-27/h3-5,8,11-13,25,30,32H,6-7,9-10,14-15H2,1-2H3

InChIKey

RYPUFHJIOUAMKT-UHFFFAOYSA-N

Compound name

5-[2-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxyethyl]-5-azaspiro[2.4]heptan-7-ol

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]+	478.21368	215.4
[M+Na]+	500.19562	226.3
[M-H]-	476.19912	222.4
[M+NH4]+	495.24022	221.2
[M+K]+	516.16956	217.6
[M+H-H2O]+	460.20366	205.9
[M+HCOO]-	522.20460	228.3
[M+CH3COO]-	536.22025	222.6
[M+Na-2H]-	498.18107	212.9
[M]+	477.20585	221.0
[M]-	477.20695	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.21368

215.4

[M+Na]+

500.19562

226.3

[M-H]-

476.19912

222.4

[M+NH4]+

495.24022

221.2

[M+K]+

516.16956

217.6

[M+H-H2O]+

460.20366

205.9

[M+HCOO]-

522.20460

228.3

[M+CH3COO]-

536.22025

222.6

[M+Na-2H]-

498.18107

212.9

[M]+

477.20585

221.0

[M]-

477.20695

221.0

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

Veonetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe