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 179.2
[M+Na]+ 391.09994 183.8
[M-H]- 367.10344 179.0
[M+NH4]+ 386.14454 189.7
[M+K]+ 407.07388 182.0
[M+H-H2O]+ 351.10798 173.5
[M+HCOO]- 413.10892 190.7
[M+CH3COO]- 427.12457 204.9
[M+Na-2H]- 389.08539 177.3
[M]+ 368.11017 178.1
[M]- 368.11127 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