CID 49777927

4'-o-methylgallocatechin-(4alpha-8)-4'-o-methylepigallocatechin

Structural Information

Molecular Formula
C32H30O14
SMILES
COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)OC)O)O)O)O
InChI
InChI=1S/C32H30O14/c1-43-31-18(37)3-11(4-19(31)38)28-22(41)9-14-15(34)10-17(36)25(30(14)46-28)26-24-16(35)7-13(33)8-23(24)45-29(27(26)42)12-5-20(39)32(44-2)21(40)6-12/h3-8,10,22,26-29,33-42H,9H2,1-2H3/t22-,26+,27+,28-,29-/m1/s1
InChIKey
ISROEXZIVCZASE-VUGKQVTMSA-N
Compound name
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3S,4S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.1636 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.17088 240.5
[M+Na]+ 661.15282 247.9
[M-H]- 637.15632 238.0
[M+NH4]+ 656.19742 243.5
[M+K]+ 677.12676 241.2
[M+H-H2O]+ 621.16086 231.5
[M+HCOO]- 683.16180 245.4
[M+CH3COO]- 697.17745 249.2
[M+Na-2H]- 659.13827 263.6
[M]+ 638.16305 257.5
[M]- 638.16415 257.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.