CID 56935998

(z,z,z)-11,14,17-eicosatrienyl 4-methylvalerate

Structural Information

Molecular Formula
C26H46O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOC(=O)CCC(C)C
InChI
InChI=1S/C26H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-26(27)23-22-25(2)3/h5-6,8-9,11-12,25H,4,7,10,13-24H2,1-3H3/b6-5-,9-8-,12-11-
InChIKey
ACYOLBBKHJUMSO-AGRJPVHOSA-N
Compound name
[(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.3498 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.35708 210.7
[M+Na]+ 413.33902 210.8
[M-H]- 389.34252 207.6
[M+NH4]+ 408.38362 212.4
[M+K]+ 429.31296 204.7
[M+H-H2O]+ 373.34706 203.0
[M+HCOO]- 435.34800 222.3
[M+CH3COO]- 449.36365 226.4
[M+Na-2H]- 411.32447 204.8
[M]+ 390.34925 218.2
[M]- 390.35035 218.2
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.