PubChemLite - Chembl336795 (C26H28Cl2O7S)

Structural Information

Molecular Formula

SMILES

CCSC(=O)CCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC

InChI

InChI=1S/C26H28Cl2O7S/c1-6-36-22(29)10-8-7-9-17(15-11-18(25(30)34-4)23(32-2)20(27)13-15)16-12-19(26(31)35-5)24(33-3)21(28)14-16/h9,11-14H,6-8,10H2,1-5H3

InChIKey

SQFPLHFDHKCKQG-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-ethylsulfanyl-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]+	555.10054	219.6
[M+Na]+	577.08248	225.9
[M-H]-	553.08598	226.1
[M+NH4]+	572.12708	226.9
[M+K]+	593.05642	221.1
[M+H-H2O]+	537.09052	213.4
[M+HCOO]-	599.09146	224.1
[M+CH3COO]-	613.10711	247.1
[M+Na-2H]-	575.06793	212.0
[M]+	554.09271	235.7
[M]-	554.09381	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.10054

219.6

[M+Na]+

577.08248

225.9

[M-H]-

553.08598

226.1

[M+NH4]+

572.12708

226.9

[M+K]+

593.05642

221.1

[M+H-H2O]+

537.09052

213.4

[M+HCOO]-

599.09146

224.1

[M+CH3COO]-

613.10711

247.1

[M+Na-2H]-

575.06793

212.0

[M]+

554.09271

235.7

[M]-

554.09381

235.7

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

Chembl336795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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