CID 131753189

Caffeoyl c1-glucuronide

Structural Information

Molecular Formula
C15H16O10
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-17,19-21H,(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1
InChIKey
VMGJMCCDXJNCOK-ZYZFHZPYSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

356.07434 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08162 174.5
[M+Na]+ 379.06356 179.2
[M-H]- 355.06706 174.1
[M+NH4]+ 374.10816 181.6
[M+K]+ 395.03750 178.3
[M+H-H2O]+ 339.07160 167.7
[M+HCOO]- 401.07254 184.4
[M+CH3COO]- 415.08819 202.3
[M+Na-2H]- 377.04901 171.8
[M]+ 356.07379 173.0
[M]- 356.07489 173.0
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.