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

1
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

patents stripe