CID 131841358

Type iv cyanolipid 22:1 ester

Structural Information

Molecular Formula
C27H47NO2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(C#N)C(=C)C
InChI
InChI=1S/C27H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)30-26(24-28)25(2)3/h11-12,26H,2,4-10,13-23H2,1,3H3/b12-11-
InChIKey
UKJJWJCLHQXDIW-QXMHVHEDSA-N
Compound name
(1-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

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.36798 207.5
[M+Na]+ 440.34992 209.1
[M-H]- 416.35342 205.2
[M+NH4]+ 435.39452 227.6
[M+K]+ 456.32386 203.9
[M+H-H2O]+ 400.35796 193.4
[M+HCOO]- 462.35890 231.1
[M+CH3COO]- 476.37455 240.1
[M+Na-2H]- 438.33537 201.3
[M]+ 417.36015 209.7
[M]- 417.36125 209.7
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.