CID 131751066

1-(3,4-dihydroxycinnamoyl)quinic acid

Structural Information

Molecular Formula
C16H18O9
SMILES
C1C(C(C(CC1(C(=O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O)O)O
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2-
InChIKey
GWTUHAXUUFROTF-RQOWECAXSA-N
Compound name
1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0951 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10238 177.1
[M+Na]+ 377.08432 183.5
[M+NH4]+ 372.12892 180.1
[M+K]+ 393.05826 181.6
[M-H]- 353.08782 173.9
[M+Na-2H]- 375.06977 177.7
[M]+ 354.09455 176.4
[M]- 354.09565 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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