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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.102376	173.9
[M+Na]+	365.084318	178.8
[M-H]-	341.087824	173.4
[M+NH4]+	360.128923	181.8
[M+K]+	381.058258	177.0
[M+H-H2O]+	325.092360	167.1
[M+HCOO]-	387.093301	184.4
[M+CH3COO]-	401.108951	199.8
[M+Na-2H]-	363.069766	172.1
[M]+	342.09455142	172.3
[M]-	342.09564858	172.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe