CID 131841354

Type iv cyanolipid 18:3 ester

Structural Information

Molecular Formula
C23H35NO2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C#N)C(=C)C
InChI
InChI=1S/C23H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h5-6,8-9,11-12,22H,2,4,7,10,13-19H2,1,3H3/b6-5-,9-8-,12-11-
InChIKey
ZQGNQCAFNOTXSF-AGRJPVHOSA-N
Compound name
(1-cyano-2-methylprop-2-enyl) (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.26678 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.27406 192.1
[M+Na]+ 380.25600 195.9
[M-H]- 356.25950 190.7
[M+NH4]+ 375.30060 203.8
[M+K]+ 396.22994 190.5
[M+H-H2O]+ 340.26404 178.8
[M+HCOO]- 402.26498 206.3
[M+CH3COO]- 416.28063 227.0
[M+Na-2H]- 378.24145 187.5
[M]+ 357.26623 191.6
[M]- 357.26733 191.6
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.