CID 53481507

20-cooh-10,11-dihydro-ltb4

Structural Information

Molecular Formula
C20H32O6
SMILES
C(CCC(=O)O)C/C=C\C[C@@H](CC/C=C/C=C\[C@@H](CCCC(=O)O)O)O
InChI
InChI=1S/C20H32O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,17-18,21-22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,13-8-/t17-,18-/m0/s1
InChIKey
BCZGHMCTSJAJRR-NSBXBVANSA-N
Compound name
(5R,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21988 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.227156 194.7
[M+Na]+ 391.209098 194.7
[M-H]- 367.212604 187.0
[M+NH4]+ 386.253703 190.2
[M+K]+ 407.183038 189.7
[M+H-H2O]+ 351.217140 188.1
[M+HCOO]- 413.218081 194.5
[M+CH3COO]- 427.233731 208.5
[M+Na-2H]- 389.194546 187.7
[M]+ 368.21933142 195.9
[M]- 368.22042858 195.9
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

No patent data available for this compound.