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

445
Patents

368.11072 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11800 181.2
[M+Na]+ 391.09994 187.9
[M+NH4]+ 386.14454 184.4
[M+K]+ 407.07388 185.4
[M-H]- 367.10344 178.4
[M+Na-2H]- 389.08539 182.1
[M]+ 368.11017 180.7
[M]- 368.11127 180.7
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