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 173.9
[M+Na]+ 365.08432 178.8
[M-H]- 341.08782 173.4
[M+NH4]+ 360.12892 181.8
[M+K]+ 381.05826 177.0
[M+H-H2O]+ 325.09236 167.1
[M+HCOO]- 387.09330 184.4
[M+CH3COO]- 401.10895 199.8
[M+Na-2H]- 363.06977 172.1
[M]+ 342.09455 172.3
[M]- 342.09565 172.3
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

patents stripe