CID 21964638

(2e,5e,12z,15z)-1-hydroxy-2,5,12,15-heneicosatetraen-4-one

Structural Information

Molecular Formula
C21H34O2
SMILES
CCCCC/C=C/C/C=C/CCCCC/C=C/C(=O)/C=C/CO
InChI
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6+,10-9+,18-16+,19-17+
InChIKey
QQWDVOVXGKHITR-MORWAMEYSA-N
Compound name
(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.2559 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.26318 186.6
[M+Na]+ 341.24512 188.7
[M-H]- 317.24862 183.0
[M+NH4]+ 336.28972 200.5
[M+K]+ 357.21906 182.0
[M+H-H2O]+ 301.25316 180.0
[M+HCOO]- 363.25410 204.5
[M+CH3COO]- 377.26975 207.5
[M+Na-2H]- 339.23057 184.1
[M]+ 318.25535 190.1
[M]- 318.25645 190.1
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