CID 14333997

9s,10r-epoxy-1,3z,6z-heneicosatriene

Structural Information

Molecular Formula
C21H36O
SMILES
CCCCCCCCCCC[C@H]1[C@H](O1)C/C=C\C/C=C\C=C
InChI
InChI=1S/C21H36O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h4,6,8,14,16,20-21H,2-3,5,7,9-13,15,17-19H2,1H3/b8-6-,16-14-/t20-,21+/m1/s1
InChIKey
MNOQVNSRLYAHLG-LXOZGROOSA-N
Compound name
(2R,3S)-2-[(2Z,5Z)-octa-2,5,7-trienyl]-3-undecyloxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

304.2766 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.283876 180.5
[M+Na]+ 327.265818 185.7
[M-H]- 303.269324 183.8
[M+NH4]+ 322.310423 190.3
[M+K]+ 343.239758 180.3
[M+H-H2O]+ 287.273860 172.7
[M+HCOO]- 349.274801 199.8
[M+CH3COO]- 363.290451 212.0
[M+Na-2H]- 325.251266 181.0
[M]+ 304.27605142 188.7
[M]- 304.27714858 188.7
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

patents stripe