CID 131834117

Chebi:145963

Structural Information

Molecular Formula
C16H16O7S
SMILES
COC1=C(C=CC(=C1)C2C(CC3=C(O2)C=C(C=C3S(=O)O)O)O)O
InChI
InChI=1S/C16H16O7S/c1-22-14-4-8(2-3-11(14)18)16-12(19)7-10-13(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21)
InChIKey
OMVRUQZBAZIVBR-UHFFFAOYSA-N
Compound name
3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.06168 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06896 175.5
[M+Na]+ 375.05090 187.1
[M+NH4]+ 370.09550 181.2
[M+K]+ 391.02484 182.0
[M-H]- 351.05440 178.1
[M+Na-2H]- 373.03635 178.2
[M]+ 352.06113 178.1
[M]- 352.06223 178.1
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

No patent data available for this compound.