CID 131752622

1,2',3,5-tetra-o-galloylhamamelofuranose

Structural Information

Molecular Formula
C34H28O22
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C34H28O22/c35-15-1-11(2-16(36)24(15)43)29(47)52-9-23-28(55-31(49)13-5-19(39)26(45)20(40)6-13)34(51,10-53-30(48)12-3-17(37)25(44)18(38)4-12)33(54-23)56-32(50)14-7-21(41)27(46)22(42)8-14/h1-8,23,28,33,35-46,51H,9-10H2
InChIKey
ROGCBAYDUGZLLG-UHFFFAOYSA-N
Compound name
[4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.10724 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.11452 255.9
[M+Na]+ 811.09646 261.7
[M-H]- 787.09996 260.0
[M+NH4]+ 806.14106 259.4
[M+K]+ 827.07040 255.2
[M+H-H2O]+ 771.10450 242.5
[M+HCOO]- 833.10544 260.7
[M+CH3COO]- 847.12109 264.1
[M+Na-2H]- 809.08191 277.0
[M]+ 788.10669 271.4
[M]- 788.10779 271.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.