PubChemLite - Chembl134130 (C25H26Cl2O7S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCCC(=O)SC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C25H26Cl2O7S/c1-31-22-17(24(29)33-3)10-14(12-19(22)26)16(8-6-7-9-21(28)35-5)15-11-18(25(30)34-4)23(32-2)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3

InChIKey

KACZBPMKEOHVBW-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate

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]+	541.08492	215.2
[M+Na]+	563.06686	222.0
[M-H]-	539.07036	221.9
[M+NH4]+	558.11146	223.1
[M+K]+	579.04080	217.3
[M+H-H2O]+	523.07490	209.2
[M+HCOO]-	585.07584	220.0
[M+CH3COO]-	599.09149	244.3
[M+Na-2H]-	561.05231	208.1
[M]+	540.07709	231.0
[M]-	540.07819	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.08492

215.2

[M+Na]+

563.06686

222.0

[M-H]-

539.07036

221.9

[M+NH4]+

558.11146

223.1

[M+K]+

579.04080

217.3

[M+H-H2O]+

523.07490

209.2

[M+HCOO]-

585.07584

220.0

[M+CH3COO]-

599.09149

244.3

[M+Na-2H]-

561.05231

208.1

[M]+

540.07709

231.0

[M]-

540.07819

231.0

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

Chembl134130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe