CID 457888

From licaria limbosa

Structural Information

Molecular Formula
C22H26O6
SMILES
CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C)C3(CC(C=CC3=O)OC)CC=C
InChI
InChI=1S/C22H26O6/c1-5-10-22(12-17(25-4)7-9-20(22)24)14(2)21(28-15(3)23)16-6-8-18-19(11-16)27-13-26-18/h5-9,11,14,17,21H,1,10,12-13H2,2-4H3
InChIKey
LOEYSVINYLTHMX-UHFFFAOYSA-N
Compound name
[1-(1,3-benzodioxol-5-yl)-2-(5-methoxy-2-oxo-1-prop-2-enylcyclohex-3-en-1-yl)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17294 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18022 192.0
[M+Na]+ 409.16216 196.8
[M-H]- 385.16566 200.0
[M+NH4]+ 404.20676 205.2
[M+K]+ 425.13610 196.8
[M+H-H2O]+ 369.17020 185.6
[M+HCOO]- 431.17114 206.7
[M+CH3COO]- 445.18679 220.2
[M+Na-2H]- 407.14761 191.2
[M]+ 386.17239 196.5
[M]- 386.17349 196.5
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.