CID 131834220

4'-o-methyl-(-)-epicatechin-5-o-sulphate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

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