CID 54691152

3-(cyclopropylphenylmethyl)-4-hydroxy-6,7,8,9-tetrahydro-9-(methoxymethyl)cyclohepta[b]pyran-2(5h)-one

Structural Information

Molecular Formula
C22H28O4
SMILES
COCC1CCCCC2C1OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C22H28O4/c1-25-13-16-9-5-6-10-17-20(23)19(22(24)26-21(16)17)18(15-11-12-15)14-7-3-2-4-8-14/h2-4,7-8,15-18,21,23H,5-6,9-13H2,1H3
InChIKey
QLZKPWKGOOJVBC-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.19876 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.206036 174.9
[M+Na]+ 379.187978 178.5
[M-H]- 355.191484 184.7
[M+NH4]+ 374.232583 181.4
[M+K]+ 395.161918 180.1
[M+H-H2O]+ 339.196020 168.5
[M+HCOO]- 401.196961 188.3
[M+CH3COO]- 415.212611 183.5
[M+Na-2H]- 377.173426 175.3
[M]+ 356.19821142 172.8
[M]- 356.19930858 172.8
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.