CID 131752768

3-o-caffeoyl-1-o-methylquinic acid

Structural Information

Molecular Formula
C17H20O9
SMILES
COC1(CC(C(C(C1)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O)O)C(=O)O
InChI
InChI=1S/C17H20O9/c1-25-17(16(23)24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22H,7-8H2,1H3,(H,23,24)/b5-3-
InChIKey
NRRBIAVXVIGMKC-HYXAFXHYSA-N
Compound name
3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-1-methoxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

368.11072 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11800 181.0
[M+Na]+ 391.09994 187.7
[M+NH4]+ 386.14454 184.2
[M+K]+ 407.07388 185.2
[M-H]- 367.10344 178.2
[M+Na-2H]- 389.08539 181.9
[M]+ 368.11017 180.5
[M]- 368.11127 180.5
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