Cediranib (C25H27FN4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCC5

InChI

InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3

InChIKey

XXJWYDDUDKYVKI-UHFFFAOYSA-N

Compound name

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

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]+	451.21401	209.0
[M+Na]+	473.19595	217.4
[M-H]-	449.19945	213.6
[M+NH4]+	468.24055	217.2
[M+K]+	489.16989	209.9
[M+H-H2O]+	433.20399	196.6
[M+HCOO]-	495.20493	222.7
[M+CH3COO]-	509.22058	216.4
[M+Na-2H]-	471.18140	206.6
[M]+	450.20618	212.4
[M]-	450.20728	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.21401

209.0

[M+Na]+

473.19595

217.4

[M-H]-

449.19945

213.6

[M+NH4]+

468.24055

217.2

[M+K]+

489.16989

209.9

[M+H-H2O]+

433.20399

196.6

[M+HCOO]-

495.20493

222.7

[M+CH3COO]-

509.22058

216.4

[M+Na-2H]-

471.18140

206.6

[M]+

450.20618

212.4

[M]-

450.20728

212.4

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

Cediranib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe