CID 131752874

3'-(2'',3'',4'',6''-tetrakisgalloylglucosyl)-phloroacetophenone

Structural Information

Molecular Formula
C42H34O25
SMILES
CC(=O)C1=C(C=C(C(=C1O)C2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
InChI
InChI=1S/C42H34O25/c1-12(43)28-17(44)10-18(45)29(34(28)58)36-38(67-42(62)16-8-25(52)33(57)26(53)9-16)37(66-41(61)15-6-23(50)32(56)24(51)7-15)35(65-40(60)14-4-21(48)31(55)22(49)5-14)27(64-36)11-63-39(59)13-2-19(46)30(54)20(47)3-13/h2-10,27,35-38,44-58H,11H2,1H3
InChIKey
GAJWEROGFQRXSF-UHFFFAOYSA-N
Compound name
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

938.1389 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.14618 285.3
[M+Na]+ 961.12812 289.5
[M+NH4]+ 956.17272 289.4
[M+K]+ 977.10206 292.7
[M-H]- 937.13162 284.8
[M+Na-2H]- 959.11357 312.7
[M]+ 938.13835 288.2
[M]- 938.13945 288.2
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.