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

0
Patents

368.11072 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.117996 179.2
[M+Na]+ 391.099938 183.8
[M-H]- 367.103444 179.0
[M+NH4]+ 386.144543 189.7
[M+K]+ 407.073878 182.0
[M+H-H2O]+ 351.107980 173.5
[M+HCOO]- 413.108921 190.7
[M+CH3COO]- 427.124571 204.9
[M+Na-2H]- 389.085386 177.3
[M]+ 368.11017142 178.1
[M]- 368.11126858 178.1
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