CID 21964639

1-hydroxy-2,12,15-heneicosatrien-4-one

Structural Information

Molecular Formula
C21H36O2
SMILES
CCCCC/C=C/C/C=C/CCCCCCCC(=O)/C=C/CO
InChI
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,17,19,22H,2-5,8,11-16,18,20H2,1H3/b7-6+,10-9+,19-17+
InChIKey
HYSAQRFMZWHDTN-ZLMPDQHQSA-N
Compound name
(2E,12E,15E)-1-hydroxyhenicosa-2,12,15-trien-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.27155 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.278826 188.2
[M+Na]+ 343.260768 189.9
[M-H]- 319.264274 184.5
[M+NH4]+ 338.305373 201.9
[M+K]+ 359.234708 183.8
[M+H-H2O]+ 303.268810 181.4
[M+HCOO]- 365.269751 205.8
[M+CH3COO]- 379.285401 209.0
[M+Na-2H]- 341.246216 185.6
[M]+ 320.27100142 192.4
[M]- 320.27209858 192.4
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