CID 15958711

[8-hydroxy-1-(6-oxo-2,3-dihydropyran-5-yl)-8-phenyl-octyl] acetate

Structural Information

Molecular Formula
C21H28O5
SMILES
CC(=O)OC(CCCCCCC(C1=CC=CC=C1)O)C2=CCCOC2=O
InChI
InChI=1S/C21H28O5/c1-16(22)26-20(18-12-9-15-25-21(18)24)14-8-3-2-7-13-19(23)17-10-5-4-6-11-17/h4-6,10-12,19-20,23H,2-3,7-9,13-15H2,1H3
InChIKey
RMGIQBREZLMGCY-UHFFFAOYSA-N
Compound name
[8-hydroxy-1-(6-oxo-2,3-dihydropyran-5-yl)-8-phenyloctyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.19366 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20094 189.3
[M+Na]+ 383.18288 190.7
[M-H]- 359.18638 193.4
[M+NH4]+ 378.22748 198.9
[M+K]+ 399.15682 189.1
[M+H-H2O]+ 343.19092 180.6
[M+HCOO]- 405.19186 204.4
[M+CH3COO]- 419.20751 213.0
[M+Na-2H]- 381.16833 187.8
[M]+ 360.19311 190.9
[M]- 360.19421 190.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.