CID 5279266

Dcm205

Structural Information

Molecular Formula
C17H16O10S2
SMILES
C1=C(C=C(C(=C1O)O)O)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C17H16O10S2/c18-12-5-10(6-13(19)16(12)22)1-3-28(24,25)9-29(26,27)4-2-11-7-14(20)17(23)15(21)8-11/h1-8,18-23H,9H2/b3-1+,4-2+
InChIKey
XNXJTMYPDIHLNJ-ZPUQHVIOSA-N
Compound name
5-[(E)-2-[[(E)-2-(3,4,5-trihydroxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

149
Patents

444.0185 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.02578 193.9
[M+Na]+ 467.00772 199.3
[M-H]- 443.01122 191.9
[M+NH4]+ 462.05232 198.7
[M+K]+ 482.98166 192.0
[M+H-H2O]+ 427.01576 187.3
[M+HCOO]- 489.01670 197.0
[M+CH3COO]- 503.03235 211.5
[M+Na-2H]- 464.99317 195.2
[M]+ 444.01795 196.7
[M]- 444.01905 196.7
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