CID 54687219

Chembl54693

Structural Information

Molecular Formula
C20H22O3
SMILES
C1CCC2=C(CC1)OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C20H22O3/c21-19-15-9-5-2-6-10-16(15)23-20(22)18(19)17(14-11-12-14)13-7-3-1-4-8-13/h1,3-4,7-8,14,17,21H,2,5-6,9-12H2
InChIKey
ZSSAOBZTABFHRA-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

310.1569 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 162.3
[M+Na]+ 333.14612 168.0
[M-H]- 309.14962 172.9
[M+NH4]+ 328.19072 170.6
[M+K]+ 349.12006 169.2
[M+H-H2O]+ 293.15416 156.4
[M+HCOO]- 355.15510 179.0
[M+CH3COO]- 369.17075 172.6
[M+Na-2H]- 331.13157 165.9
[M]+ 310.15635 160.5
[M]- 310.15745 160.5
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