CID 54691153

Schembl7816048

Structural Information

Molecular Formula
C24H28O3
SMILES
C1CCC2=C(C(C1)CC3CC3)OC(=O)C(=C2O)C(C4CC4)C5=CC=CC=C5
InChI
InChI=1S/C24H28O3/c25-22-19-9-5-4-8-18(14-15-10-11-15)23(19)27-24(26)21(22)20(17-12-13-17)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,20,25H,4-5,8-14H2
InChIKey
LSFXROUOZRJWKR-UHFFFAOYSA-N
Compound name
9-(cyclopropylmethyl)-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

1
References

2
Patents

364.20386 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.21114 172.6
[M+Na]+ 387.19308 176.2
[M-H]- 363.19658 183.9
[M+NH4]+ 382.23768 173.7
[M+K]+ 403.16702 178.3
[M+H-H2O]+ 347.20112 167.2
[M+HCOO]- 409.20206 186.1
[M+CH3COO]- 423.21771 179.8
[M+Na-2H]- 385.17853 172.9
[M]+ 364.20331 172.7
[M]- 364.20441 172.7
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.