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 284.6
[M+Na]+ 961.12812 291.1
[M-H]- 937.13162 290.9
[M+NH4]+ 956.17272 288.8
[M+K]+ 977.10206 280.1
[M+H-H2O]+ 921.13616 272.0
[M+HCOO]- 983.13710 289.5
[M+CH3COO]- 997.15275 292.1
[M+Na-2H]- 959.11357 311.2
[M]+ 938.13835 304.4
[M]- 938.13945 304.4
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.