CID 171118628

Docos-(4e,15z)-dien-1-yn-3-one

Structural Information

Molecular Formula
C22H36O
SMILES
CCCCCC/C=C\CCCCCCCCC/C=C/C(=O)C#C
InChI
InChI=1S/C22H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)4-2/h2,9-10,20-21H,3,5-8,11-19H2,1H3/b10-9-,21-20+
InChIKey
TWRXJOPDKKAUJH-PZAJOLBZSA-N
Compound name
(4E,15Z)-docosa-4,15-dien-1-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.2766 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.28388 179.8
[M+Na]+ 339.26582 184.5
[M-H]- 315.26932 177.4
[M+NH4]+ 334.31042 193.0
[M+K]+ 355.23976 178.1
[M+H-H2O]+ 299.27386 167.4
[M+HCOO]- 361.27480 193.5
[M+CH3COO]- 375.29045 217.4
[M+Na-2H]- 337.25127 177.7
[M]+ 316.27605 179.5
[M]- 316.27715 179.5
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

No patent data available for this compound.