CID 46182787

8,8'-methylenebiscatechin

Structural Information

Molecular Formula
C31H28O12
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC(=C2CC3=C(C=C(C4=C3O[C@@H]([C@H](C4)O)C5=CC(=C(C=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1
InChIKey
KATSZCAOGZFWJD-QUAHOIDUSA-N
Compound name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

31
Patents

592.1581 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.16538 232.0
[M+Na]+ 615.14732 239.3
[M-H]- 591.15082 228.9
[M+NH4]+ 610.19192 234.9
[M+K]+ 631.12126 233.7
[M+H-H2O]+ 575.15536 221.8
[M+HCOO]- 637.15630 236.9
[M+CH3COO]- 651.17195 241.0
[M+Na-2H]- 613.13277 254.7
[M]+ 592.15755 249.4
[M]- 592.15865 249.4
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