PubChemLite - Canlitinib (C33H31F2N3O7)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1OCCCCCC(=O)O)OC3=C(C=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F)F

InChI

InChI=1S/C33H31F2N3O7/c1-43-28-18-23-25(19-29(28)44-16-4-2-3-5-30(39)40)36-15-12-26(23)45-27-11-10-22(17-24(27)35)38-32(42)33(13-14-33)31(41)37-21-8-6-20(34)7-9-21/h6-12,15,17-19H,2-5,13-14,16H2,1H3,(H,37,41)(H,38,42)(H,39,40)

InChIKey

PCKYITPVOLEZKL-UHFFFAOYSA-N

Compound name

6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoic acid

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]+	620.22028	237.6
[M+Na]+	642.20222	241.9
[M-H]-	618.20572	244.8
[M+NH4]+	637.24682	234.3
[M+K]+	658.17616	237.3
[M+H-H2O]+	602.21026	225.1
[M+HCOO]-	664.21120	252.1
[M+CH3COO]-	678.22685	266.2
[M+Na-2H]-	640.18767	236.7
[M]+	619.21245	243.9
[M]-	619.21355	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.22028

237.6

[M+Na]+

642.20222

241.9

[M-H]-

618.20572

244.8

[M+NH4]+

637.24682

234.3

[M+K]+

658.17616

237.3

[M+H-H2O]+

602.21026

225.1

[M+HCOO]-

664.21120

252.1

[M+CH3COO]-

678.22685

266.2

[M+Na-2H]-

640.18767

236.7

[M]+

619.21245

243.9

[M]-

619.21355

243.9

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

Canlitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe