PubChemLite - Cabozantinib (C28H24FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F

InChI

InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)

InChIKey

ONIQOQHATWINJY-UHFFFAOYSA-N

Compound name

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

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]+	502.17728	215.0
[M+Na]+	524.15922	222.1
[M-H]-	500.16272	225.6
[M+NH4]+	519.20382	217.3
[M+K]+	540.13316	217.5
[M+H-H2O]+	484.16726	203.3
[M+HCOO]-	546.16820	234.3
[M+CH3COO]-	560.18385	246.6
[M+Na-2H]-	522.14467	217.9
[M]+	501.16945	220.4
[M]-	501.17055	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.17728

215.0

[M+Na]+

524.15922

222.1

[M-H]-

500.16272

225.6

[M+NH4]+

519.20382

217.3

[M+K]+

540.13316

217.5

[M+H-H2O]+

484.16726

203.3

[M+HCOO]-

546.16820

234.3

[M+CH3COO]-

560.18385

246.6

[M+Na-2H]-

522.14467

217.9

[M]+

501.16945

220.4

[M]-

501.17055

220.4

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

Cabozantinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe