CID 25163972

Ocr

Structural Information

Molecular Formula
C20H32O3S
SMILES
CCCCCC(=O)C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)O)S
InChI
InChI=1S/C20H32O3S/c1-2-3-11-14-18(21)17-19(24)15-12-9-7-5-4-6-8-10-13-16-20(22)23/h5-8,12,15,19,24H,2-4,9-11,13-14,16-17H2,1H3,(H,22,23)/b7-5-,8-6-,15-12-/t19-/m0/s1
InChIKey
NJIZKSWLWXFDKF-FNFPVPSTSA-N
Compound name
(5Z,8Z,11Z,13R)-15-oxo-13-sulfanylicosa-5,8,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.2072 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21448 192.6
[M+Na]+ 375.19642 197.8
[M+NH4]+ 370.24102 196.1
[M+K]+ 391.17036 189.5
[M-H]- 351.19992 188.7
[M+Na-2H]- 373.18187 189.8
[M]+ 352.20665 192.1
[M]- 352.20775 192.1
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.