CID 14345585

4-(4-hydroxyphenyl)-2-butanone o-[2,6-digalloylglucoside]

Structural Information

Molecular Formula
C30H30O15
SMILES
CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3
InChIKey
GLAXWGBAKGLFEU-UHFFFAOYSA-N
Compound name
[3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(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

630.15845 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.16573 238.7
[M+Na]+ 653.14767 241.0
[M+NH4]+ 648.19227 239.9
[M+K]+ 669.12161 243.2
[M-H]- 629.15117 233.7
[M+Na-2H]- 651.13312 258.7
[M]+ 630.15790 238.1
[M]- 630.15900 238.1
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.