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 191.6
[M+Na]+ 375.19642 193.1
[M-H]- 351.19992 188.2
[M+NH4]+ 370.24102 204.1
[M+K]+ 391.17036 187.0
[M+H-H2O]+ 335.20446 184.7
[M+HCOO]- 397.20540 202.5
[M+CH3COO]- 411.22105 212.1
[M+Na-2H]- 373.18187 184.6
[M]+ 352.20665 196.9
[M]- 352.20775 196.9
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.