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

1
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

patents stripe