CID 71592174

(1s,3s,4r,5s)-3,4-dihydroxy-1,5-bis[[(e)-3-phenylprop-2-enoyl]oxy]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C25H24O8
SMILES
C1[C@@H]([C@H]([C@H](C[C@@]1(C(=O)O)OC(=O)/C=C/C2=CC=CC=C2)OC(=O)/C=C/C3=CC=CC=C3)O)O
InChI
InChI=1S/C25H24O8/c26-19-15-25(24(30)31,33-22(28)14-12-18-9-5-2-6-10-18)16-20(23(19)29)32-21(27)13-11-17-7-3-1-4-8-17/h1-14,19-20,23,26,29H,15-16H2,(H,30,31)/b13-11+,14-12+/t19-,20-,23+,25-/m0/s1
InChIKey
OZIZFBLYKGBJPO-FNTVRKPISA-N
Compound name
(1S,3S,4R,5S)-3,4-dihydroxy-1,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.14713 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.15441 205.5
[M+Na]+ 475.13635 207.3
[M-H]- 451.13985 209.7
[M+NH4]+ 470.18095 212.6
[M+K]+ 491.11029 203.8
[M+H-H2O]+ 435.14439 196.7
[M+HCOO]- 497.14533 217.8
[M+CH3COO]- 511.16098 222.0
[M+Na-2H]- 473.12180 202.6
[M]+ 452.14658 203.3
[M]- 452.14768 203.3
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

No patent data available for this compound.