CID 10314080

12(s)-hetre

Structural Information

Molecular Formula
C20H34O3
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(=O)O)O
InChI
InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1
InChIKey
YYIXZLMPKIFFGQ-ONNNWOQGSA-N
Compound name
(8Z,10E,12S,14Z)-12-hydroxyicosa-8,10,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

322.2508 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 187.7
[M+Na]+ 345.24002 189.2
[M-H]- 321.24352 182.9
[M+NH4]+ 340.28462 200.6
[M+K]+ 361.21396 183.5
[M+H-H2O]+ 305.24806 181.3
[M+HCOO]- 367.24900 203.5
[M+CH3COO]- 381.26465 206.1
[M+Na-2H]- 343.22547 183.9
[M]+ 322.25025 190.5
[M]- 322.25135 190.5
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