CID 131752878

Isobiflorin 6''-gallate

Structural Information

Molecular Formula
C23H22O13
SMILES
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
InChI
InChI=1S/C23H22O13/c1-7-2-9(24)15-10(25)5-11(26)16(21(15)35-7)22-20(32)19(31)18(30)14(36-22)6-34-23(33)8-3-12(27)17(29)13(28)4-8/h2-5,14,18-20,22,25-32H,6H2,1H3
InChIKey
LEHONRZMEVUGDI-UHFFFAOYSA-N
Compound name
[6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.10605 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.11333 215.0
[M+Na]+ 529.09527 224.9
[M+NH4]+ 524.13987 215.0
[M+K]+ 545.06921 219.8
[M-H]- 505.09877 216.9
[M+Na-2H]- 527.08072 232.3
[M]+ 506.10550 216.3
[M]- 506.10660 216.3
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.