Schembl2684400 (C26H28Cl2N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)N(CCO)C3=C(C=CC=N3)Cl)C(=O)NC

InChI

InChI=1S/C26H28Cl2N4O4/c1-16(2)15-36-23-9-7-18(14-19(23)26(35)29-3)31-25(34)17-6-8-20(27)22(13-17)32(11-12-33)24-21(28)5-4-10-30-24/h4-10,13-14,16,33H,11-12,15H2,1-3H3,(H,29,35)(H,31,34)

InChIKey

VOVIFBICMYYQQM-UHFFFAOYSA-N

Compound name

4-chloro-3-[(3-chloro-2-pyridinyl)-(2-hydroxyethyl)amino]-N-[3-(methylcarbamoyl)-4-(2-methylpropoxy)phenyl]benzamide

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]+	531.156016	224.0
[M+Na]+	553.137958	228.4
[M-H]-	529.141464	231.6
[M+NH4]+	548.182563	228.6
[M+K]+	569.111898	223.4
[M+H-H2O]+	513.146000	214.2
[M+HCOO]-	575.146941	235.2
[M+CH3COO]-	589.162591	253.3
[M+Na-2H]-	551.123406	221.4
[M]+	530.14819142	231.1
[M]-	530.14928858	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.156016

224.0

[M+Na]+

553.137958

228.4

[M-H]-

529.141464

231.6

[M+NH4]+

548.182563

228.6

[M+K]+

569.111898

223.4

[M+H-H2O]+

513.146000

214.2

[M+HCOO]-

575.146941

235.2

[M+CH3COO]-

589.162591

253.3

[M+Na-2H]-

551.123406

221.4

[M]+

530.14819142

231.1

[M]-

530.14928858

231.1

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

Schembl2684400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe