CID 131841370

Type iii cyanolipid 22:1 ester

Structural Information

Molecular Formula
C27H47NO2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI
InChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)30-25-26(2)23-24-28/h10-11,23H,3-9,12-22,25H2,1-2H3/b11-10-,26-23+
InChIKey
VDCUACHNFGRUAY-IHPRXBPMSA-N
Compound name
[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.3607 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.36798 206.2
[M+Na]+ 440.34992 208.1
[M-H]- 416.35342 203.9
[M+NH4]+ 435.39452 215.8
[M+K]+ 456.32386 202.5
[M+H-H2O]+ 400.35796 192.0
[M+HCOO]- 462.35890 219.8
[M+CH3COO]- 476.37455 238.9
[M+Na-2H]- 438.33537 201.2
[M]+ 417.36015 209.0
[M]- 417.36125 209.0
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.