CID 6148082

Glucocaffeic acid

Structural Information

Molecular Formula
C15H18O9
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+
InChIKey
OHEYCHKLBCPRLZ-DUXPYHPUSA-N
Compound name
(E)-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

342.0951 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10238 175.6
[M+Na]+ 365.08432 183.0
[M+NH4]+ 360.12892 177.6
[M+K]+ 381.05826 182.7
[M-H]- 341.08782 174.2
[M+Na-2H]- 363.06977 174.2
[M]+ 342.09455 175.5
[M]- 342.09565 175.5
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