CID 12358846

1,4-dicaffeoylquinic acid

Structural Information

Molecular Formula
C25H24O12
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
InChIKey
IYXQRCXQQWUFQV-RDJMKVHDSA-N
Compound name
(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

274
Patents

516.1268 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.13408 213.8
[M+Na]+ 539.11602 219.6
[M+NH4]+ 534.16062 213.8
[M+K]+ 555.08996 218.4
[M-H]- 515.11952 210.8
[M+Na-2H]- 537.10147 213.9
[M]+ 516.12625 212.9
[M]- 516.12735 212.9
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

patents stripe