PubChemLite - Chembl203425 (C28H25ClF2N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NCCCN2C=CN=C2)NC(=O)COC3=C(C=C(C=C3)Cl)C(=O)C4=CC(=CC(=C4)F)F

InChI

InChI=1S/C28H25ClF2N4O3/c1-18-11-23(33-7-2-9-35-10-8-32-17-35)4-5-25(18)34-27(36)16-38-26-6-3-20(29)14-24(26)28(37)19-12-21(30)15-22(31)13-19/h3-6,8,10-15,17,33H,2,7,9,16H2,1H3,(H,34,36)

InChIKey

UALQHMCHAKBUJT-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(3-imidazol-1-ylpropylamino)-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]+	539.16558	228.1
[M+Na]+	561.14752	234.5
[M-H]-	537.15102	235.8
[M+NH4]+	556.19212	232.0
[M+K]+	577.12146	226.2
[M+H-H2O]+	521.15556	214.0
[M+HCOO]-	583.15650	242.3
[M+CH3COO]-	597.17215	251.8
[M+Na-2H]-	559.13297	224.2
[M]+	538.15775	231.6
[M]-	538.15885	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.16558

228.1

[M+Na]+

561.14752

234.5

[M-H]-

537.15102

235.8

[M+NH4]+

556.19212

232.0

[M+K]+

577.12146

226.2

[M+H-H2O]+

521.15556

214.0

[M+HCOO]-

583.15650

242.3

[M+CH3COO]-

597.17215

251.8

[M+Na-2H]-

559.13297

224.2

[M]+

538.15775

231.6

[M]-

538.15885

231.6

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

Chembl203425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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