CID 53480356

11,12,15-trihetre

Structural Information

Molecular Formula
C20H34O5
SMILES
CCCCCC(/C=C/C(=C(\C/C=C/CCCCCCC(=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/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18-
InChIKey
PBCZCSXKHMNACJ-RWEAINGASA-N
Compound name
(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

354.24063 Da
Monoisotopic Mass

4.6
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

No literature data available for this compound.

Patent stripe

patents stripe