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]+ 381.263576 197.5
[M+Na]+ 403.245518 200.2
[M-H]- 379.249024 197.1
[M+NH4]+ 398.290123 206.7
[M+K]+ 419.219458 196.4
[M+H-H2O]+ 363.253560 189.2
[M+HCOO]- 425.254501 214.1
[M+CH3COO]- 439.270151 217.1
[M+Na-2H]- 401.230966 196.1
[M]+ 380.25575142 204.9
[M]- 380.25684858 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.