CID 15689621

Catechin 5,7,-di-o-gallate

Structural Information

Molecular Formula
C29H22O14
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC(=C2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
InChI
InChI=1S/C29H22O14/c30-16-2-1-11(3-17(16)31)27-22(36)10-15-23(42-27)8-14(41-28(39)12-4-18(32)25(37)19(33)5-12)9-24(15)43-29(40)13-6-20(34)26(38)21(35)7-13/h1-9,22,27,30-38H,10H2/t22-,27+/m0/s1
InChIKey
MGDQRNRPBMGXIA-WXVAWEFUSA-N
Compound name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.10095 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.10823 229.9
[M+Na]+ 617.09017 236.9
[M-H]- 593.09367 229.2
[M+NH4]+ 612.13477 233.0
[M+K]+ 633.06411 228.4
[M+H-H2O]+ 577.09821 216.2
[M+HCOO]- 639.09915 235.0
[M+CH3COO]- 653.11480 239.1
[M+Na-2H]- 615.07562 251.7
[M]+ 594.10040 248.6
[M]- 594.10150 248.6
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.