PubChemLite - Chembl225362 (C23H28O10S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C=C2OC)OC)OC)OC)OC

InChI

InChI=1S/C23H28O10S2/c1-28-18-13-22(32-5)20(30-3)11-16(18)7-9-34(24,25)15-35(26,27)10-8-17-12-21(31-4)23(33-6)14-19(17)29-2/h7-14H,15H2,1-6H3/b9-7+,10-8+

InChIKey

CSUDAIWDCCFUHQ-FIFLTTCUSA-N

Compound name

1,2,4-trimethoxy-5-[(E)-2-[[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene

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]+	529.11965	219.0
[M+Na]+	551.10159	224.9
[M-H]-	527.10509	224.7
[M+NH4]+	546.14619	224.9
[M+K]+	567.07553	221.2
[M+H-H2O]+	511.10963	209.9
[M+HCOO]-	573.11057	229.3
[M+CH3COO]-	587.12622	239.6
[M+Na-2H]-	549.08704	219.9
[M]+	528.11182	234.3
[M]-	528.11292	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.11965

219.0

[M+Na]+

551.10159

224.9

[M-H]-

527.10509

224.7

[M+NH4]+

546.14619

224.9

[M+K]+

567.07553

221.2

[M+H-H2O]+

511.10963

209.9

[M+HCOO]-

573.11057

229.3

[M+CH3COO]-

587.12622

239.6

[M+Na-2H]-

549.08704

219.9

[M]+

528.11182

234.3

[M]-

528.11292

234.3

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

Chembl225362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe