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

1
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

patents stripe