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

4
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

literature stripe

Patent stripe

patents stripe