CID 121225501

1-caffeoyl-5-feruloylquinic acid

Structural Information

Molecular Formula
C26H26O12
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(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
DJXURFUTIYZESV-BQYLRUKMSA-N
Compound name
(1R,3R,4S,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-5-[(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

38
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

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