CID 6439476

Leukotriene b3

Structural Information

Molecular Formula
C20H34O4
SMILES
CCCCCCCC[C@@H](/C=C/C=C\C=C\[C@@H](CCCC(=O)O)O)O
InChI
InChI=1S/C20H34O4/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,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7-,14-10+,15-11+/t18-,19-/m0/s1
InChIKey
NGTXCORNXNELNU-BOIFFFMUSA-N
Compound name
(5R,6E,8Z,10E,12S)-5,12-dihydroxyicosa-6,8,10-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

72
Patents

338.2457 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.252976 191.3
[M+Na]+ 361.234918 191.9
[M-H]- 337.238424 185.0
[M+NH4]+ 356.279523 202.5
[M+K]+ 377.208858 186.4
[M+H-H2O]+ 321.242960 184.8
[M+HCOO]- 383.243901 204.7
[M+CH3COO]- 397.259551 206.5
[M+Na-2H]- 359.220366 185.7
[M]+ 338.24515142 192.8
[M]- 338.24624858 192.8
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

patents stripe