CID 131751357

4-o-caffeoyl-3-o-feruloylquinic acid

Structural Information

Molecular Formula
C26H26O12
SMILES
COC1=C(C=CC(=C1)/C=C\C(=O)OC2CC(CC(C2OC(=O)/C=C\C3=CC(=C(C=C3)O)O)O)(C(=O)O)O)O
InChI
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5-,9-4-
InChIKey
SDMADMBVKYOYQN-QWUBYWPLSA-N
Compound name
4-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

530.14246 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.14974 217.6
[M+Na]+ 553.13168 223.6
[M+NH4]+ 548.17628 217.7
[M+K]+ 569.10562 222.0
[M-H]- 529.13518 215.0
[M+Na-2H]- 551.11713 218.0
[M]+ 530.14191 216.9
[M]- 530.14301 216.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.