CID 15096494

7z,13z,16z,19z-docosatetraenyl isobutyrate

Structural Information

Molecular Formula
C26H44O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCCCCOC(=O)C(C)C
InChI
InChI=1S/C26H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h5-6,8-9,11-12,17-18,25H,4,7,10,13-16,19-24H2,1-3H3/b6-5-,9-8-,12-11-,18-17-
InChIKey
IHFUWVNHVLVCKZ-LYBCEPMBSA-N
Compound name
[(7Z,13Z,16Z,19Z)-docosa-7,13,16,19-tetraenyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.33414 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.34142 209.0
[M+Na]+ 411.32336 209.4
[M-H]- 387.32686 206.0
[M+NH4]+ 406.36796 210.8
[M+K]+ 427.29730 202.8
[M+H-H2O]+ 371.33140 201.4
[M+HCOO]- 433.33234 221.1
[M+CH3COO]- 447.34799 225.0
[M+Na-2H]- 409.30881 203.2
[M]+ 388.33359 215.7
[M]- 388.33469 215.7
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.