PubChemLite - Zk-810388 (C23H20Cl3N5O4S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CSC(=C1Cl)C(=O)NC2=C(C=C(C=C2OC)Cl)C(=O)NC3=NC=C(C=C3)Cl)C4=NCCO4

InChI

InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)

InChIKey

FBXIHZSULWMHJY-UHFFFAOYSA-N

Compound name

3-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide

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]+	568.03743	230.4
[M+Na]+	590.01937	237.3
[M-H]-	566.02287	242.4
[M+NH4]+	585.06397	236.3
[M+K]+	605.99331	233.5
[M+H-H2O]+	550.02741	222.4
[M+HCOO]-	612.02835	234.0
[M+CH3COO]-	626.04400	237.3
[M+Na-2H]-	588.00482	224.5
[M]+	567.02960	240.3
[M]-	567.03070	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.03743

230.4

[M+Na]+

590.01937

237.3

[M-H]-

566.02287

242.4

[M+NH4]+

585.06397

236.3

[M+K]+

605.99331

233.5

[M+H-H2O]+

550.02741

222.4

[M+HCOO]-

612.02835

234.0

[M+CH3COO]-

626.04400

237.3

[M+Na-2H]-

588.00482

224.5

[M]+

567.02960

240.3

[M]-

567.03070

240.3

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

Zk-810388

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe