CID 73072469

3,7,11-trimethyldodeca-2,6,10-trienoic acid hexadecylamide

Structural Information

Molecular Formula
C31H57NO
SMILES
CCCCCCCCCCCCCCCCNC(=O)C=C(C)CCC=C(C)CCC=C(C)C
InChI
InChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-31(33)27-30(5)25-21-24-29(4)23-20-22-28(2)3/h22,24,27H,6-21,23,25-26H2,1-5H3,(H,32,33)
InChIKey
GEBKDIJHSMYJDD-UHFFFAOYSA-N
Compound name
N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

459.444 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.45128 234.8
[M+Na]+ 482.43322 246.4
[M-H]- 458.43672 226.2
[M+NH4]+ 477.47782 237.9
[M+K]+ 498.40716 224.6
[M+H-H2O]+ 442.44126 226.1
[M+HCOO]- 504.44220 237.7
[M+CH3COO]- 518.45785 245.6
[M+Na-2H]- 480.41867 224.0
[M]+ 459.44345 233.6
[M]- 459.44455 233.6
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