CID 118707905

Chembl3314941

Structural Information

Molecular Formula
C22H31NO
SMILES
CCC/C=C\C#C/C=C\C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChI
InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)/b7-6-,11-10-,13-12+,17-16+,19-18+
InChIKey
UZBWCKBPXRODJT-UFDOCAHHSA-N
Compound name
(2E,4E,8E,10Z,14Z)-N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaen-12-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.24057 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.24785 187.2
[M+Na]+ 348.22979 191.9
[M-H]- 324.23329 185.0
[M+NH4]+ 343.27439 199.8
[M+K]+ 364.20373 184.4
[M+H-H2O]+ 308.23783 174.6
[M+HCOO]- 370.23877 201.2
[M+CH3COO]- 384.25442 216.5
[M+Na-2H]- 346.21524 183.5
[M]+ 325.24002 183.0
[M]- 325.24112 183.0
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.