CID 176920

4'-methyl-epigallocatechin

Structural Information

Molecular Formula
C16H16O7
SMILES
COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O
InChI
InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1
InChIKey
ITDYPNOEEHONAH-UKRRQHHQSA-N
Compound name
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

50
Patents

320.0896 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 170.1
[M+Na]+ 343.07882 178.4
[M-H]- 319.08232 173.0
[M+NH4]+ 338.12342 181.2
[M+K]+ 359.05276 175.9
[M+H-H2O]+ 303.08686 163.3
[M+HCOO]- 365.08780 183.2
[M+CH3COO]- 379.10345 199.7
[M+Na-2H]- 341.06427 172.4
[M]+ 320.08905 170.5
[M]- 320.09015 170.5
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

patents stripe