CID 131752871

3'-(2'',3''-digalloylglucosyl)-phloroacetophenone

Structural Information

Molecular Formula
C28H26O17
SMILES
CC(=O)C1=C(C=C(C(=C1O)C2C(C(C(C(O2)CO)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
InChI
InChI=1S/C28H26O17/c1-8(30)18-11(31)6-12(32)19(23(18)40)24-26(45-28(42)10-4-15(35)21(38)16(36)5-10)25(22(39)17(7-29)43-24)44-27(41)9-2-13(33)20(37)14(34)3-9/h2-6,17,22,24-26,29,31-40H,7H2,1H3
InChIKey
NJYDDAGEVQMOBI-UHFFFAOYSA-N
Compound name
[2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.117 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.12428 233.1
[M+Na]+ 657.10622 235.6
[M+NH4]+ 652.15082 234.8
[M+K]+ 673.08016 238.9
[M-H]- 633.10972 228.5
[M+Na-2H]- 655.09167 254.7
[M]+ 634.11645 232.8
[M]- 634.11755 232.8
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.