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]+ 367.247906 193.0
[M+Na]+ 389.229848 196.1
[M-H]- 365.233354 192.8
[M+NH4]+ 384.274453 202.8
[M+K]+ 405.203788 192.6
[M+H-H2O]+ 349.237890 184.9
[M+HCOO]- 411.238831 209.9
[M+CH3COO]- 425.254481 214.1
[M+Na-2H]- 387.215296 192.2
[M]+ 366.24008142 200.0
[M]- 366.24117858 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.