CID 131751838

6-hydroxy-4-heneicosanone

Structural Information

Molecular Formula
C21H42O2
SMILES
CCCCCCCCCCCCCCCC(CC(=O)CCC)O
InChI
InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h21,23H,3-19H2,1-2H3
InChIKey
GHEJHXYNCGIREQ-UHFFFAOYSA-N
Compound name
6-hydroxyhenicosan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.31848 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.32576 193.5
[M+Na]+ 349.30770 193.9
[M-H]- 325.31120 189.7
[M+NH4]+ 344.35230 207.0
[M+K]+ 365.28164 190.1
[M+H-H2O]+ 309.31574 186.5
[M+HCOO]- 371.31668 209.5
[M+CH3COO]- 385.33233 214.2
[M+Na-2H]- 347.29315 189.5
[M]+ 326.31793 199.5
[M]- 326.31903 199.5
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

No patent data available for this compound.