CID 54688884

Cyclooctylpyranone 11

Structural Information

Molecular Formula
C24H24O3
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C24H24O3/c25-23-19-15-9-1-2-10-16-20(19)27-24(26)22(23)21(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,21,25H,1-2,9-10,15-16H2
InChIKey
PUBCUSNYSLHTMJ-UHFFFAOYSA-N
Compound name
3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

360.17255 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.17983 171.0
[M+Na]+ 383.16177 174.7
[M-H]- 359.16527 175.1
[M+NH4]+ 378.20637 175.8
[M+K]+ 399.13571 173.5
[M+H-H2O]+ 343.16981 165.6
[M+HCOO]- 405.17075 177.9
[M+CH3COO]- 419.18640 174.3
[M+Na-2H]- 381.14722 170.0
[M]+ 360.17200 169.5
[M]- 360.17310 169.5
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.