CID 5279265

Chembl191020

Structural Information

Molecular Formula
C17H16O8S2
SMILES
C1=CC(=C(C=C1/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C17H16O8S2/c18-14-3-1-12(9-16(14)20)5-7-26(22,23)11-27(24,25)8-6-13-2-4-15(19)17(21)10-13/h1-10,18-21H,11H2/b7-5+,8-6+
InChIKey
ZWYMHLMQJIRSFD-KQQUZDAGSA-N
Compound name
4-[(E)-2-[[(E)-2-(3,4-dihydroxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

412.02866 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.03594 190.5
[M+Na]+ 435.01788 196.8
[M-H]- 411.02138 191.1
[M+NH4]+ 430.06248 198.1
[M+K]+ 450.99182 189.0
[M+H-H2O]+ 395.02592 183.8
[M+HCOO]- 457.02686 196.5
[M+CH3COO]- 471.04251 207.3
[M+Na-2H]- 433.00333 192.4
[M]+ 412.02811 193.3
[M]- 412.02921 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe