CID 131752870

3'-(6''-galloylglucosyl)-phloroacetophenone

Structural Information

Molecular Formula
C21H22O13
SMILES
CC(=O)C1=C(C=C(C(=C1O)C2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)O
InChI
InChI=1S/C21H22O13/c1-6(22)13-8(23)4-9(24)14(17(13)29)20-19(31)18(30)16(28)12(34-20)5-33-21(32)7-2-10(25)15(27)11(26)3-7/h2-4,12,16,18-20,23-31H,5H2,1H3
InChIKey
OSPSKZAEYSNSGH-UHFFFAOYSA-N
Compound name
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-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

482.10605 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.113326 205.5
[M+Na]+ 505.095268 209.3
[M-H]- 481.098774 205.4
[M+NH4]+ 500.139873 205.5
[M+K]+ 521.069208 210.5
[M+H-H2O]+ 465.103310 197.0
[M+HCOO]- 527.104251 209.8
[M+CH3COO]- 541.119901 229.7
[M+Na-2H]- 503.080716 231.4
[M]+ 482.10550142 218.6
[M]- 482.10659858 218.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.