CID 53481446

10,11-dihydro-12r-hydroxy-leukotriene e4

Structural Information

Molecular Formula
C23H39NO6S
SMILES
CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@H](C(=O)O)N)O
InChI
InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b8-6-,9-7+,15-10+/t18-,19+,20-,21+/m0/s1
InChIKey
FZJOTYMARNGISF-YXSOTRFDSA-N
Compound name
(5S,6R,7E,9E,12S,14Z)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,12-dihydroxyicosa-7,9,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

457.24982 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.25710 216.3
[M+Na]+ 480.23904 221.1
[M-H]- 456.24254 210.9
[M+NH4]+ 475.28364 214.9
[M+K]+ 496.21298 218.0
[M+H-H2O]+ 440.24708 208.6
[M+HCOO]- 502.24802 209.0
[M+CH3COO]- 516.26367 227.5
[M+Na-2H]- 478.22449 203.6
[M]+ 457.24927 209.9
[M]- 457.25037 209.9
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