CID 54691145

Schembl7351159

Structural Information

Molecular Formula
C23H28O3
SMILES
CCC1CCCCCC2=C1OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C23H28O3/c1-2-15-9-5-4-8-12-18-21(24)20(23(25)26-22(15)18)19(17-13-14-17)16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19,24H,2,4-5,8-9,12-14H2,1H3
InChIKey
QSLARCCVQZTAGD-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

352.20386 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21114 159.3
[M+Na]+ 375.19308 164.0
[M-H]- 351.19658 163.8
[M+NH4]+ 370.23768 162.9
[M+K]+ 391.16702 163.2
[M+H-H2O]+ 335.20112 154.9
[M+HCOO]- 397.20206 166.5
[M+CH3COO]- 411.21771 163.3
[M+Na-2H]- 373.17853 158.7
[M]+ 352.20331 159.8
[M]- 352.20441 159.8
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.