CID 131752620

1,2',5-tri-o-galloylhamamelofuranose

Structural Information

Molecular Formula
C27H24O18
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)O
InChI
InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(38)42-7-18-22(37)27(41,8-43-24(39)10-3-14(30)20(35)15(31)4-10)26(44-18)45-25(40)11-5-16(32)21(36)17(33)6-11/h1-6,18,22,26,28-37,41H,7-8H2
InChIKey
LSTGMXWAKWGYPI-UHFFFAOYSA-N
Compound name
[3,4-dihydroxy-5-(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

636.09625 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.10353 230.6
[M+Na]+ 659.08547 233.2
[M+NH4]+ 654.13007 232.3
[M+K]+ 675.05941 235.8
[M-H]- 635.08897 225.9
[M+Na-2H]- 657.07092 248.2
[M]+ 636.09570 230.3
[M]- 636.09680 230.3
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.