CID 5283132

14,15-dehydro leukotriene b4

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCCC#CC[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
InChI
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1
InChIKey
PRCVOEPTHWOJMX-CHHAPGPYSA-N
Compound name
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trien-14-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

334.21442 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 186.3
[M+Na]+ 357.20364 190.2
[M-H]- 333.20714 180.5
[M+NH4]+ 352.24824 196.6
[M+K]+ 373.17758 184.2
[M+H-H2O]+ 317.21168 174.4
[M+HCOO]- 379.21262 195.3
[M+CH3COO]- 393.22827 209.3
[M+Na-2H]- 355.18909 181.0
[M]+ 334.21387 181.7
[M]- 334.21497 181.7
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