CID 23615635

Ethyl chaulmoograte

Structural Information

Molecular Formula
C20H36O2
SMILES
CCOC(=O)CCCCCCCCCCCC[C@H]1CCC=C1
InChI
InChI=1S/C20H36O2/c1-2-22-20(21)18-12-10-8-6-4-3-5-7-9-11-15-19-16-13-14-17-19/h13,16,19H,2-12,14-15,17-18H2,1H3/t19-/m1/s1
InChIKey
FDGHZUQYDACRTA-LJQANCHMSA-N
Compound name
ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

15
Patents

308.27155 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.278826 185.6
[M+Na]+ 331.260768 187.2
[M-H]- 307.264274 186.6
[M+NH4]+ 326.305373 201.9
[M+K]+ 347.234708 183.7
[M+H-H2O]+ 291.268810 178.0
[M+HCOO]- 353.269751 205.2
[M+CH3COO]- 367.285401 208.1
[M+Na-2H]- 329.246216 183.1
[M]+ 308.27100142 190.1
[M]- 308.27209858 190.1
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