CID 118707906

Chembl3314942

Structural Information

Molecular Formula
C20H27NO
SMILES
CC#CC#CC/C=C\CCC/C=C/C=C/C(=O)NCC(C)C
InChI
InChI=1S/C20H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h9-10,14-17,19H,8,11-13,18H2,1-3H3,(H,21,22)/b10-9-,15-14+,17-16+
InChIKey
SGRIYIPZNBGXKS-PVKYBCDNSA-N
Compound name
(2E,4E,9Z)-N-(2-methylpropyl)hexadeca-2,4,9-trien-12,14-diynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.20926 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.21654 180.1
[M+Na]+ 320.19848 186.6
[M-H]- 296.20198 179.8
[M+NH4]+ 315.24308 190.0
[M+K]+ 336.17242 180.9
[M+H-H2O]+ 280.20652 165.5
[M+HCOO]- 342.20746 187.4
[M+CH3COO]- 356.22311 224.7
[M+Na-2H]- 318.18393 176.6
[M]+ 297.20871 172.5
[M]- 297.20981 172.5
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.