CID 171120963

Persediene

Structural Information

Molecular Formula
C21H36O4
SMILES
CC(=O)OC[C@H](CC(=O)CCCCCCCCCCC/C=C/C=C)O
InChI
InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h3-5,21,24H,1,6-18H2,2H3/b5-4+/t21-/m0/s1
InChIKey
IMNSNWGUJWPUOQ-FNEOHHHZSA-N
Compound name
[(2S,16E)-2-hydroxy-4-oxononadeca-16,18-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.26135 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.26863 194.6
[M+Na]+ 375.25057 195.7
[M-H]- 351.25407 190.9
[M+NH4]+ 370.29517 197.1
[M+K]+ 391.22451 191.6
[M+H-H2O]+ 335.25861 187.6
[M+HCOO]- 397.25955 210.7
[M+CH3COO]- 411.27520 215.0
[M+Na-2H]- 373.23602 189.6
[M]+ 352.26080 200.5
[M]- 352.26190 200.5
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.