CID 6437641

7427-68-1

Structural Information

Molecular Formula
C28H48O2
SMILES
CCCCCCCCOC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C28H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28(29)30-27-25-23-10-8-6-4-2/h11-12,14-15,17-18,20-21H,3-10,13,16,19,22-27H2,1-2H3/b12-11-,15-14-,18-17-,21-20-
InChIKey
SNBGYRRBRAGXNX-FORXSXPXSA-N
Compound name
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

416.36542 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.372696 216.9
[M+Na]+ 439.354638 216.6
[M-H]- 415.358144 213.4
[M+NH4]+ 434.399243 216.9
[M+K]+ 455.328578 209.0
[M+H-H2O]+ 399.362680 208.8
[M+HCOO]- 461.363621 230.5
[M+CH3COO]- 475.379271 230.2
[M+Na-2H]- 437.340086 211.3
[M]+ 416.36487142 224.9
[M]- 416.36596858 224.9
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