CID 16219566

Leukotriene a3 methyl ester

Structural Information

Molecular Formula
C21H34O3
SMILES
CCCCCCCC/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)OC
InChI
InChI=1S/C21H34O3/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/h10-14,16,19-20H,3-9,15,17-18H2,1-2H3/b11-10-,13-12+,16-14+/t19-,20-/m0/s1
InChIKey
YOAQIJHBMIIBJM-NLAMMTFYSA-N
Compound name
methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.2508 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 181.7
[M+Na]+ 357.24002 191.2
[M+NH4]+ 352.28462 186.9
[M+K]+ 373.21396 185.3
[M-H]- 333.24352 188.7
[M+Na-2H]- 355.22547 184.5
[M]+ 334.25025 185.7
[M]- 334.25135 185.7
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

patents stripe