CID 85908104

4-hydroxy-6-(2-oxotridecyl)-2h-pyran-2-one

Structural Information

Molecular Formula
C18H28O4
SMILES
CCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17-13-16(20)14-18(21)22-17/h13-14,20H,2-12H2,1H3
InChIKey
GPSLPPYNZMBYDU-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(2-oxotridecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19876 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.206036 176.2
[M+Na]+ 331.187978 181.4
[M-H]- 307.191484 178.2
[M+NH4]+ 326.232583 189.3
[M+K]+ 347.161918 178.7
[M+H-H2O]+ 291.196020 168.9
[M+HCOO]- 353.196961 195.6
[M+CH3COO]- 367.212611 205.5
[M+Na-2H]- 329.173426 177.4
[M]+ 308.19821142 182.7
[M]- 308.19930858 182.7
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.