CID 134159847

3'-o-methyl-(-)-epicatechin-7-o-sulphate

Structural Information

Molecular Formula
C16H16O8S
SMILES
COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)OS(=O)O)O)O)O
InChI
InChI=1S/C16H16O8S/c1-22-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(24-25(20)21)6-14(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)
InChIKey
HWSSTYCNIRKMBH-UHFFFAOYSA-N
Compound name
[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] hydrogen sulfite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.05658 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.06386 176.3
[M+Na]+ 391.04580 183.1
[M-H]- 367.04930 179.6
[M+NH4]+ 386.09040 186.0
[M+K]+ 407.01974 181.2
[M+H-H2O]+ 351.05384 169.4
[M+HCOO]- 413.05478 185.5
[M+CH3COO]- 427.07043 206.7
[M+Na-2H]- 389.03125 177.6
[M]+ 368.05603 180.5
[M]- 368.05713 180.5
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.