CID 6440783

3,4,5-tricaffeoylquinic acid

Structural Information

Molecular Formula
C34H30O15
SMILES
C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(O)C(=O)O
InChI
InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1
InChIKey
OAFXTKGAKYAFSI-JFPZSYFPSA-N
Compound name
(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

439
References

125
Patents

678.15845 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.16573 232.9
[M+Na]+ 701.14767 238.2
[M-H]- 677.15117 233.8
[M+NH4]+ 696.19227 235.3
[M+K]+ 717.12161 226.4
[M+H-H2O]+ 661.15571 214.9
[M+HCOO]- 723.15665 237.2
[M+CH3COO]- 737.17230 262.0
[M+Na-2H]- 699.13312 255.6
[M]+ 678.15790 249.4
[M]- 678.15900 249.4
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

patents stripe