CID 13075004

73279-38-6

Structural Information

Molecular Formula
C21H34O3
SMILES
CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)OC)O
InChI
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24-2/h7-8,10-11,13-15,17,20,22H,3-6,9,12,16,18-19H2,1-2H3/b8-7-,11-10-,14-13-,17-15+
InChIKey
RWLSHOXCJVZJMD-IQTJLPEBSA-N
Compound name
methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

334.2508 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 190.4
[M+Na]+ 357.24002 192.4
[M-H]- 333.24352 186.9
[M+NH4]+ 352.28462 203.6
[M+K]+ 373.21396 186.7
[M+H-H2O]+ 317.24806 183.7
[M+HCOO]- 379.24900 207.6
[M+CH3COO]- 393.26465 209.5
[M+Na-2H]- 355.22547 186.7
[M]+ 334.25025 194.6
[M]- 334.25135 194.6
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