CID 131841368

Type iii cyanolipid 20:2 ester

Structural Information

Molecular Formula
C25H41NO2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI
InChI=1S/C25H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,10-11,21H,3-6,9,12-20,23H2,1-2H3/b8-7-,11-10-,24-21+
InChIKey
RSKWBJJOKVKMEP-XKRIMYPJSA-N
Compound name
[(E)-3-cyano-2-methylprop-2-enyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.31372 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.32100 198.7
[M+Na]+ 410.30294 201.7
[M-H]- 386.30644 196.8
[M+NH4]+ 405.34754 209.4
[M+K]+ 426.27688 195.9
[M+H-H2O]+ 370.31098 184.9
[M+HCOO]- 432.31192 213.0
[M+CH3COO]- 446.32757 232.3
[M+Na-2H]- 408.28839 194.5
[M]+ 387.31317 200.1
[M]- 387.31427 200.1
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.