CID 74977604

6''-o-galloylquercimeritrin

Structural Information

Molecular Formula
C28H24O16
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C28H24O16/c29-12-2-1-9(3-13(12)30)26-24(38)22(36)19-14(31)6-11(7-17(19)43-26)42-28-25(39)23(37)21(35)18(44-28)8-41-27(40)10-4-15(32)20(34)16(33)5-10/h1-7,18,21,23,25,28-35,37-39H,8H2
InChIKey
USBMLXYFQKQZDJ-UHFFFAOYSA-N
Compound name
[6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

616.10645 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.11373 232.7
[M+Na]+ 639.09567 234.7
[M+NH4]+ 634.14027 233.8
[M+K]+ 655.06961 239.4
[M-H]- 615.09917 227.7
[M+Na-2H]- 637.08112 252.8
[M]+ 616.10590 231.8
[M]- 616.10700 231.8
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.