PubChemLite - Chembl188746 (C19H20O10S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)O)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C(=C2)OC)O)O

InChI

InChI=1S/C19H20O10S2/c1-28-16-9-12(7-14(20)18(16)22)3-5-30(24,25)11-31(26,27)6-4-13-8-15(21)19(23)17(10-13)29-2/h3-10,20-23H,11H2,1-2H3/b5-3+,6-4+

InChIKey

COCFMPNTSPMSOU-GGWOSOGESA-N

Compound name

5-[(E)-2-[[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]-3-methoxybenzene-1,2-diol

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]+	473.05705	202.1
[M+Na]+	495.03899	207.7
[M-H]-	471.04249	202.7
[M+NH4]+	490.08359	207.3
[M+K]+	511.01293	201.6
[M+H-H2O]+	455.04703	194.7
[M+HCOO]-	517.04797	207.6
[M+CH3COO]-	531.06362	220.6
[M+Na-2H]-	493.02444	203.3
[M]+	472.04922	209.0
[M]-	472.05032	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.05705

202.1

[M+Na]+

495.03899

207.7

[M-H]-

471.04249

202.7

[M+NH4]+

490.08359

207.3

[M+K]+

511.01293

201.6

[M+H-H2O]+

455.04703

194.7

[M+HCOO]-

517.04797

207.6

[M+CH3COO]-

531.06362

220.6

[M+Na-2H]-

493.02444

203.3

[M]+

472.04922

209.0

[M]-

472.05032

209.0

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

Chembl188746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe