PubChemLite - Chembl133782 (C24H26Cl2O8S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCCS(=O)(=O)C)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C24H26Cl2O8S/c1-31-21-17(23(27)33-3)10-14(12-19(21)25)16(8-6-7-9-35(5,29)30)15-11-18(24(28)34-4)22(32-2)20(26)13-15/h8,10-13H,6-7,9H2,1-5H3

InChIKey

XEJMQFTZKRNOBK-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-5-methylsulfonylpent-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]+	545.07988	213.6
[M+Na]+	567.06182	221.0
[M-H]-	543.06532	220.7
[M+NH4]+	562.10642	221.2
[M+K]+	583.03576	217.0
[M+H-H2O]+	527.06986	207.8
[M+HCOO]-	589.07080	218.5
[M+CH3COO]-	603.08645	243.3
[M+Na-2H]-	565.04727	209.6
[M]+	544.07205	229.8
[M]-	544.07315	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.07988

213.6

[M+Na]+

567.06182

221.0

[M-H]-

543.06532

220.7

[M+NH4]+

562.10642

221.2

[M+K]+

583.03576

217.0

[M+H-H2O]+

527.06986

207.8

[M+HCOO]-

589.07080

218.5

[M+CH3COO]-

603.08645

243.3

[M+Na-2H]-

565.04727

209.6

[M]+

544.07205

229.8

[M]-

544.07315

229.8

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

Chembl133782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe