CID 5089686

Epifisetinidol(4b->8)epicatechin(6->4b)epifisetinidol

Structural Information

Molecular Formula
C45H38O16
SMILES
C1C(C(OC2=C(C(=C(C(=C21)O)C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)C6C(C(OC7=C6C=CC(=C7)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI
InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2
InChIKey
VYURQCQMACPHRC-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-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

0
References

0
Patents

834.216 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.22328 275.9
[M+Na]+ 857.20522 278.2
[M+NH4]+ 852.24982 277.7
[M+K]+ 873.17916 284.8
[M-H]- 833.20872 273.3
[M+Na-2H]- 855.19067 297.3
[M]+ 834.21545 276.4
[M]- 834.21655 276.4
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.