CID 11954043

11,12,15-theta

Structural Information

Molecular Formula
C20H34O5
SMILES
CCCCC[C@@H](/C=C/C(C(C/C=C\C/C=C\CCCC(=O)O)O)O)O
InChI
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1
InChIKey
PRMWQIVYOYCJQC-YZSNCDGGSA-N
Compound name
(5Z,8Z,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

3
Patents

354.24063 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.24791 194.3
[M+Na]+ 377.22985 194.2
[M-H]- 353.23335 186.6
[M+NH4]+ 372.27445 189.2
[M+K]+ 393.20379 189.1
[M+H-H2O]+ 337.23789 187.9
[M+HCOO]- 399.23883 193.7
[M+CH3COO]- 413.25448 207.2
[M+Na-2H]- 375.21530 187.1
[M]+ 354.24008 194.7
[M]- 354.24118 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

patents stripe