CID 56936024

11z,14z,17z-eicosatrienyl isobutyrate

Structural Information

Molecular Formula
C24H42O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOC(=O)C(C)C
InChI
InChI=1S/C24H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(25)23(2)3/h5-6,8-9,11-12,23H,4,7,10,13-22H2,1-3H3/b6-5-,9-8-,12-11-
InChIKey
FRYDRWKXCKGLSO-AGRJPVHOSA-N
Compound name
[(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.31848 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.32576 201.9
[M+Na]+ 385.30770 202.8
[M-H]- 361.31120 199.2
[M+NH4]+ 380.35230 214.8
[M+K]+ 401.28164 197.3
[M+H-H2O]+ 345.31574 194.6
[M+HCOO]- 407.31668 219.2
[M+CH3COO]- 421.33233 220.6
[M+Na-2H]- 383.29315 197.1
[M]+ 362.31793 208.6
[M]- 362.31903 208.6
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

No patent data available for this compound.