PubChemLite - Chembl201352 (C29H32ClF2N3O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCNC1=CC(=C(C=C1)NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C3=CC(=CC(=C3)F)F)C

InChI

InChI=1S/C29H32ClF2N3O3/c1-4-35(5-2)12-6-11-33-24-8-9-26(19(3)13-24)34-28(36)18-38-27-10-7-21(30)16-25(27)29(37)20-14-22(31)17-23(32)15-20/h7-10,13-17,33H,4-6,11-12,18H2,1-3H3,(H,34,36)

InChIKey

JTYBVKDKUVYRGY-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide

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]+	544.21728	234.9
[M+Na]+	566.19922	239.5
[M-H]-	542.20272	242.4
[M+NH4]+	561.24382	240.4
[M+K]+	582.17316	233.2
[M+H-H2O]+	526.20726	222.1
[M+HCOO]-	588.20820	251.1
[M+CH3COO]-	602.22385	262.1
[M+Na-2H]-	564.18467	229.8
[M]+	543.20945	240.1
[M]-	543.21055	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.21728

234.9

[M+Na]+

566.19922

239.5

[M-H]-

542.20272

242.4

[M+NH4]+

561.24382

240.4

[M+K]+

582.17316

233.2

[M+H-H2O]+

526.20726

222.1

[M+HCOO]-

588.20820

251.1

[M+CH3COO]-

602.22385

262.1

[M+Na-2H]-

564.18467

229.8

[M]+

543.20945

240.1

[M]-

543.21055

240.1

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

Chembl201352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe