CID 11833742

9r,10s-epoxy-3z,6z-heneicosadiene

Structural Information

Molecular Formula
C21H38O
SMILES
CCCCCCCCCCC[C@@H]1[C@@H](O1)C/C=C\C/C=C\CC
InChI
InChI=1S/C21H38O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h6,8,14,16,20-21H,3-5,7,9-13,15,17-19H2,1-2H3/b8-6-,16-14-/t20-,21+/m0/s1
InChIKey
HQCGSJRACGWHOF-AEULXZPHSA-N
Compound name
(2S,3R)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

306.29227 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.29955 181.8
[M+Na]+ 329.28149 186.7
[M-H]- 305.28499 185.1
[M+NH4]+ 324.32609 191.6
[M+K]+ 345.25543 181.9
[M+H-H2O]+ 289.28953 173.9
[M+HCOO]- 351.29047 200.9
[M+CH3COO]- 365.30612 212.8
[M+Na-2H]- 327.26694 182.3
[M]+ 306.29172 190.6
[M]- 306.29282 190.6
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