CID 91825626

4-hydroxy-6-(16-hydroxy-2-oxohexadecyl)pyran-2-one

Structural Information

Molecular Formula
C21H34O5
SMILES
C1=C(C=C(OC1=O)CC(=O)CCCCCCCCCCCCCCO)O
InChI
InChI=1S/C21H34O5/c22-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(23)15-20-16-19(24)17-21(25)26-20/h16-17,22,24H,1-15H2
InChIKey
OUZOXXPHNGORMA-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(16-hydroxy-2-oxohexadecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.24063 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 193.0
[M+Na]+ 389.22985 196.1
[M-H]- 365.23335 192.8
[M+NH4]+ 384.27445 202.8
[M+K]+ 405.20379 192.6
[M+H-H2O]+ 349.23789 184.9
[M+HCOO]- 411.23883 209.9
[M+CH3COO]- 425.25448 214.1
[M+Na-2H]- 387.21530 192.2
[M]+ 366.24008 200.0
[M]- 366.24118 200.0
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.