CID 442684

Guibourtinidol-(4alpha->6)-catechin

Structural Information

Molecular Formula
C30H26O10
SMILES
C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1
InChIKey
KTNXYFUXAOFFIX-ITWKGUDMSA-N
Compound name
(2R,3S)-6-[(2R,3S,4R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1526 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.15988 230.5
[M+Na]+ 569.14182 235.1
[M-H]- 545.14532 236.9
[M+NH4]+ 564.18642 228.8
[M+K]+ 585.11576 234.3
[M+H-H2O]+ 529.14986 219.0
[M+HCOO]- 591.15080 232.0
[M+CH3COO]- 605.16645 234.1
[M+Na-2H]- 567.12727 227.8
[M]+ 546.15205 228.6
[M]- 546.15315 228.6
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.