CID 14284610

1,4,6-trigalloyl-beta-d-glucopyranose

Structural Information

Molecular Formula
C27H24O18
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2
InChIKey
SUAXOYITDJNGFM-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-3,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

636.09625 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.10353 232.6
[M+Na]+ 659.08547 235.1
[M+NH4]+ 654.13007 234.4
[M+K]+ 675.05941 238.4
[M-H]- 635.08897 228.1
[M+Na-2H]- 657.07092 254.2
[M]+ 636.09570 232.4
[M]- 636.09680 232.4
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

patents stripe