CID 134689007

Leukotrienea a3 methyl ester

Structural Information

Molecular Formula
C21H34O3
SMILES
CCCCCCCCC=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-CZVBCWTGSA-N
Compound name
methyl 4-[(2S,3S)-3-[(1E,3E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 187.3
[M+Na]+ 357.24002 192.5
[M-H]- 333.24352 190.7
[M+NH4]+ 352.28462 195.8
[M+K]+ 373.21396 187.6
[M+H-H2O]+ 317.24806 179.4
[M+HCOO]- 379.24900 206.1
[M+CH3COO]- 393.26465 214.3
[M+Na-2H]- 355.22547 186.5
[M]+ 334.25025 196.8
[M]- 334.25135 196.8
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.