CID 134688044

Leukotriene a4 methyl ester

Structural Information

Molecular Formula
C21H32O3
SMILES
CCCCC/C=C/CC=CC=CC=CC1C(O1)CCCC(=O)OC
InChI
InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7+,11-10?,13-12?,16-14?
InChIKey
WTKAVFHPLJFCMZ-IWWXOSLESA-N
Compound name
methyl 4-[3-[(8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

332.23514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 181.1
[M+Na]+ 355.22436 190.7
[M+NH4]+ 350.26896 186.1
[M+K]+ 371.19830 184.7
[M-H]- 331.22786 187.9
[M+Na-2H]- 353.20981 183.8
[M]+ 332.23459 185.1
[M]- 332.23569 185.1
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.