CID 74819374

4'',6''-di-o-galloylprunin

Structural Information

Molecular Formula
C35H30O18
SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC=C(C=C6)O
InChI
InChI=1S/C35H30O18/c36-16-3-1-13(2-4-16)24-11-19(38)27-18(37)9-17(10-25(27)51-24)50-35-31(46)30(45)32(53-34(48)15-7-22(41)29(44)23(42)8-15)26(52-35)12-49-33(47)14-5-20(39)28(43)21(40)6-14/h1-10,24,26,30-32,35-37,39-46H,11-12H2
InChIKey
ZSOGABTVFMGBCT-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.1432 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.15048 256.2
[M+Na]+ 761.13242 261.7
[M-H]- 737.13592 255.9
[M+NH4]+ 756.17702 259.0
[M+K]+ 777.10636 254.2
[M+H-H2O]+ 721.14046 245.1
[M+HCOO]- 783.14140 260.4
[M+CH3COO]- 797.15705 263.9
[M+Na-2H]- 759.11787 279.7
[M]+ 738.14265 273.5
[M]- 738.14375 273.5
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.