CID 56936227

3e,6z-heneicosadien-11-one

Structural Information

Molecular Formula
C21H38O
SMILES
CCCCCCCCCCC(=O)CCC/C=C\C/C=C/CC
InChI
InChI=1S/C21H38O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-20H2,1-2H3/b7-5+,13-11-
InChIKey
UIMRPVYHIYCVPM-CZQYEKOJSA-N
Compound name
(3E,6Z)-henicosa-3,6-dien-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.29227 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.29955 186.2
[M+Na]+ 329.28149 188.0
[M-H]- 305.28499 183.9
[M+NH4]+ 324.32609 201.3
[M+K]+ 345.25543 183.0
[M+H-H2O]+ 289.28953 179.3
[M+HCOO]- 351.29047 204.9
[M+CH3COO]- 365.30612 211.3
[M+Na-2H]- 327.26694 184.1
[M]+ 306.29172 191.7
[M]- 306.29282 191.7
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

No patent data available for this compound.