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 232.8
[M+Na]+ 637.11642 237.5
[M-H]- 613.11992 232.0
[M+NH4]+ 632.16102 234.9
[M+K]+ 653.09036 228.9
[M+H-H2O]+ 597.12446 217.9
[M+HCOO]- 659.12540 236.8
[M+CH3COO]- 673.14105 252.8
[M+Na-2H]- 635.10187 254.9
[M]+ 614.12665 247.6
[M]- 614.12775 247.6
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.