CID 35025143

8(s)-hetre

Structural Information

Molecular Formula
C20H34O3
SMILES
CCCCC/C=C\C/C=C/C=C\[C@H](CCCCCCC(=O)O)O
InChI
InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9+,16-13-/t19-/m1/s1
InChIKey
SKIQVURLERJJCK-GMPUQMIZSA-N
Compound name
(8S,9Z,11E,14Z)-8-hydroxyicosa-9,11,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

322.2508 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 187.1
[M+Na]+ 345.24002 192.8
[M+NH4]+ 340.28462 190.4
[M+K]+ 361.21396 186.0
[M-H]- 321.24352 183.1
[M+Na-2H]- 343.22547 184.8
[M]+ 322.25025 186.1
[M]- 322.25135 186.1
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