CID 5280534

4,5-leukotriene a4

Structural Information

Molecular Formula
C20H30O3
SMILES
CCCCC/C=C\C/C=C\C=C\C=C\C[C@@H]1[C@H](O1)CCC(=O)O
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1
InChIKey
ANXVUHHMAOYZPG-BOCYDZBOSA-N
Compound name
3-[(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenyl]oxiran-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 180.8
[M+Na]+ 341.20870 186.4
[M-H]- 317.21220 183.1
[M+NH4]+ 336.25330 189.2
[M+K]+ 357.18264 180.1
[M+H-H2O]+ 301.21674 173.5
[M+HCOO]- 363.21768 198.7
[M+CH3COO]- 377.23333 208.3
[M+Na-2H]- 339.19415 180.2
[M]+ 318.21893 187.6
[M]- 318.22003 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.