CID 6474367

1-methoxyoxalyl-3,5-dicaffeoylquinic acid

Structural Information

Molecular Formula
C28H26O15
SMILES
COC(=O)C(=O)OC1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)C(=O)O
InChI
InChI=1S/C28H26O15/c1-40-25(36)26(37)43-28(27(38)39)12-20(41-22(33)8-4-14-2-6-16(29)18(31)10-14)24(35)21(13-28)42-23(34)9-5-15-3-7-17(30)19(32)11-15/h2-11,20-21,24,29-32,35H,12-13H2,1H3,(H,38,39)/b8-4+,9-5+/t20-,21-,24?,28?/m1/s1
InChIKey
FDCWKQRNKFBQAS-HYULELHQSA-N
Compound name
(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxy-1-(2-methoxy-2-oxoacetyl)oxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

602.1272 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.13448 224.4
[M+Na]+ 625.11642 224.2
[M-H]- 601.11992 225.2
[M+NH4]+ 620.16102 223.2
[M+K]+ 641.09036 226.9
[M+H-H2O]+ 585.12446 216.1
[M+HCOO]- 647.12540 230.4
[M+CH3COO]- 661.14105 248.0
[M+Na-2H]- 623.10187 240.6
[M]+ 602.12665 231.7
[M]- 602.12775 231.7
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