CID 16077311

Chembl388725

Structural Information

Molecular Formula
C17H20O8S2
SMILES
C1=CC(=C(C=C1CCS(=O)(=O)CS(=O)(=O)CCC2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C17H20O8S2/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/h1-4,9-10,18-21H,5-8,11H2
InChIKey
OHJIAKGUVSSPGW-UHFFFAOYSA-N
Compound name
4-[2-[2-(3,4-dihydroxyphenyl)ethylsulfonylmethylsulfonyl]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

416.05997 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06725 190.7
[M+Na]+ 439.04919 196.2
[M-H]- 415.05269 191.2
[M+NH4]+ 434.09379 198.2
[M+K]+ 455.02313 189.7
[M+H-H2O]+ 399.05723 183.7
[M+HCOO]- 461.05817 196.3
[M+CH3COO]- 475.07382 209.9
[M+Na-2H]- 437.03464 192.7
[M]+ 416.05942 195.1
[M]- 416.06052 195.1
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