CID 131753173

1-feruloyl-5-caffeoylquinic acid

Structural Information

Molecular Formula
C26H26O12
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@]2(C[C@H]([C@@H]([C@@H](C2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)C(=O)O)O
InChI
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-26(25(34)35)12-19(30)24(33)21(13-26)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1
InChIKey
WBACKTNTXNGGBO-BQYLRUKMSA-N
Compound name
(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
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 216.1
[M+Na]+ 553.13168 218.0
[M-H]- 529.13518 217.3
[M+NH4]+ 548.17628 218.4
[M+K]+ 569.10562 217.1
[M+H-H2O]+ 513.13972 207.9
[M+HCOO]- 575.14066 223.8
[M+CH3COO]- 589.15631 235.4
[M+Na-2H]- 551.11713 210.7
[M]+ 530.14191 216.7
[M]- 530.14301 216.7
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