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]+ 305.28388 180.5
[M+Na]+ 327.26582 185.7
[M-H]- 303.26932 183.8
[M+NH4]+ 322.31042 190.3
[M+K]+ 343.23976 180.3
[M+H-H2O]+ 287.27386 172.7
[M+HCOO]- 349.27480 199.8
[M+CH3COO]- 363.29045 212.0
[M+Na-2H]- 325.25127 181.0
[M]+ 304.27605 188.7
[M]- 304.27715 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