CID 54691093

3-(2,2-dimethyl-1-phenyl-propyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one

Structural Information

Molecular Formula
C22H30O3
SMILES
CC(C)(C)C(C1=CC=CC=C1)C2=C(C3CCCCCCC3OC2=O)O
InChI
InChI=1S/C22H30O3/c1-22(2,3)19(15-11-7-6-8-12-15)18-20(23)16-13-9-4-5-10-14-17(16)25-21(18)24/h6-8,11-12,16-17,19,23H,4-5,9-10,13-14H2,1-3H3
InChIKey
FWECAHMGJRAKJF-UHFFFAOYSA-N
Compound name
3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.21948 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22676 172.7
[M+Na]+ 365.20870 175.8
[M-H]- 341.21220 175.3
[M+NH4]+ 360.25330 178.3
[M+K]+ 381.18264 175.3
[M+H-H2O]+ 325.21674 168.3
[M+HCOO]- 387.21768 177.6
[M+CH3COO]- 401.23333 234.5
[M+Na-2H]- 363.19415 170.7
[M]+ 342.21893 170.7
[M]- 342.22003 170.7
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.