CID 171118799

18-carboxy-19,20-dinor-n-acetyl-leukotriene e4

Structural Information

Molecular Formula
C23H33NO8S
SMILES
CC(=O)N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C23H33NO8S/c1-17(25)24-18(23(31)32)16-33-20(19(26)12-11-15-22(29)30)13-9-7-5-3-2-4-6-8-10-14-21(27)28/h2-3,5-9,13,18-20,26H,4,10-12,14-16H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,31,32)/b3-2-,7-5+,8-6-,13-9+/t18-,19-,20+/m0/s1
InChIKey
QGAYARJCHQVTKP-IDMSBJKASA-N
Compound name
(4Z,7Z,9E,11E,13R,14S)-13-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.1927 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19998 220.1
[M+Na]+ 506.18192 226.1
[M-H]- 482.18542 220.0
[M+NH4]+ 501.22652 223.6
[M+K]+ 522.15586 222.4
[M+H-H2O]+ 466.18996 219.3
[M+HCOO]- 528.19090 213.6
[M+CH3COO]- 542.20655 229.8
[M+Na-2H]- 504.16737 208.6
[M]+ 483.19215 214.7
[M]- 483.19325 214.7
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

No patent data available for this compound.