CID 102036608

3,4-diferuloylquinic acid

Structural Information

Molecular Formula
C27H28O12
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)(C(=O)O)O)O
InChI
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(35,26(33)34)13-19(30)25(22)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1
InChIKey
WCIDSNIXNCYSPH-HPMQQOSDSA-N
Compound name
(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

162
Patents

544.1581 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.16538 221.3
[M+Na]+ 567.14732 227.7
[M+NH4]+ 562.19192 221.6
[M+K]+ 583.12126 225.5
[M-H]- 543.15082 219.2
[M+Na-2H]- 565.13277 222.1
[M]+ 544.15755 220.8
[M]- 544.15865 220.8
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