CID 14034236

6-cinnamoyl-1,2-digalloylglucose

Structural Information

Molecular Formula
C29H26O15
SMILES
C1=CC=C(C=C1)/C=C/C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
InChI
InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)43-26-25(38)24(37)20(12-41-21(34)7-6-13-4-2-1-3-5-13)42-29(26)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+
InChIKey
QAVVLMYACCQGJA-VOTSOKGWSA-N
Compound name
[4,5-dihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.1272 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.13448 233.9
[M+Na]+ 637.11642 236.3
[M+NH4]+ 632.16102 235.2
[M+K]+ 653.09036 238.5
[M-H]- 613.11992 228.9
[M+Na-2H]- 635.10187 254.1
[M]+ 614.12665 233.3
[M]- 614.12775 233.3
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.