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

literature stripe

Patent stripe

patents stripe