CID 162878106

3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

Structural Information

Molecular Formula
C17H20O9
SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC(=O)C2(CC(C(C(C2)O)O)O)O)O
InChI
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3
InChIKey
MOKUYUICRPXHER-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

368.11072 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.117996 179.5
[M+Na]+ 391.099938 184.2
[M-H]- 367.103444 179.4
[M+NH4]+ 386.144543 190.2
[M+K]+ 407.073878 182.4
[M+H-H2O]+ 351.107980 173.8
[M+HCOO]- 413.108921 191.1
[M+CH3COO]- 427.124571 204.3
[M+Na-2H]- 389.085386 177.6
[M]+ 368.11017142 178.4
[M]- 368.11126858 178.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.