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 237.4
[M+Na]+ 653.14767 242.5
[M-H]- 629.15117 236.8
[M+NH4]+ 648.19227 239.7
[M+K]+ 669.12161 233.4
[M+H-H2O]+ 613.15571 223.0
[M+HCOO]- 675.15665 241.5
[M+CH3COO]- 689.17230 258.6
[M+Na-2H]- 651.13312 260.3
[M]+ 630.15790 252.8
[M]- 630.15900 252.8
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.