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
3
Annotation Hits

0
References

2
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

patents stripe