CID 53481469

13,14-dihydro- lipoxin a4

Structural Information

Molecular Formula
C20H34O5
SMILES
CCCCC[C@H](CC/C=C\C=C\C=C\[C@H]([C@@H](CCCC(=O)O)O)O)O
InChI
InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t17-,18-,19-/m1/s1
InChIKey
WRFBDEURXXFJRY-WYMHFOEZSA-N
Compound name
(5R,6R,7E,9E,11Z,15R)-5,6,15-trihydroxyicosa-7,9,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.24063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.247906 194.3
[M+Na]+ 377.229848 194.2
[M-H]- 353.233354 186.6
[M+NH4]+ 372.274453 189.2
[M+K]+ 393.203788 189.1
[M+H-H2O]+ 337.237890 187.9
[M+HCOO]- 399.238831 193.7
[M+CH3COO]- 413.254481 207.2
[M+Na-2H]- 375.215296 187.1
[M]+ 354.24008142 194.7
[M]- 354.24117858 194.7
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

No patent data available for this compound.