CID 91825624

4-hydroxy-6-(17-hydroxy-2-oxoheptadecyl)pyran-2-one

Structural Information

Molecular Formula
C22H36O5
SMILES
C1=C(C=C(OC1=O)CC(=O)CCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C22H36O5/c23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19(24)16-21-17-20(25)18-22(26)27-21/h17-18,23,25H,1-16H2
InChIKey
DYSSQVXLNGGFFX-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(17-hydroxy-2-oxoheptadecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.2563 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.26358 197.5
[M+Na]+ 403.24552 200.2
[M-H]- 379.24902 197.1
[M+NH4]+ 398.29012 206.7
[M+K]+ 419.21946 196.4
[M+H-H2O]+ 363.25356 189.2
[M+HCOO]- 425.25450 214.1
[M+CH3COO]- 439.27015 217.1
[M+Na-2H]- 401.23097 196.1
[M]+ 380.25575 204.9
[M]- 380.25685 204.9
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.