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

literature stripe

Patent stripe

patents stripe