CID 131752873

2'',3'',6''-tris-o-(3,4,5-trihydroxybenzoyl)-3'-glucosyl-2',4',6'-trihydroxyacetophenone

Structural Information

Molecular Formula
C35H30O21
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)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
InChI
InChI=1S/C35H30O21/c1-10(36)23-14(37)8-15(38)24(29(23)49)30-32(56-35(52)13-6-20(43)27(47)21(44)7-13)31(55-34(51)12-4-18(41)26(46)19(42)5-12)28(48)22(54-30)9-53-33(50)11-2-16(39)25(45)17(40)3-11/h2-8,22,28,30-32,37-49H,9H2,1H3
InChIKey
AAXKOSGKHIOTGK-UHFFFAOYSA-N
Compound name
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis[(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

786.1279 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.13518 259.1
[M+Na]+ 809.11712 262.4
[M+NH4]+ 804.16172 262.0
[M+K]+ 825.09106 265.9
[M-H]- 785.12062 256.5
[M+Na-2H]- 807.10257 283.9
[M]+ 786.12735 260.4
[M]- 786.12845 260.4
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.