CID 54689023

Chembl122797

Structural Information

Molecular Formula
C22H22O3S
SMILES
C1CC2=CC=CC=C2C3(C1)CC(=C(C(=O)O3)SCCC4=CC=CC=C4)O
InChI
InChI=1S/C22H22O3S/c23-19-15-22(13-6-10-17-9-4-5-11-18(17)22)25-21(24)20(19)26-14-12-16-7-2-1-3-8-16/h1-5,7-9,11,23H,6,10,12-15H2
InChIKey
WYCODKFYMPYLNI-UHFFFAOYSA-N
Compound name
4'-hydroxy-5'-(2-phenylethylsulfanyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

366.12897 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13625 184.5
[M+Na]+ 389.11819 190.6
[M-H]- 365.12169 192.3
[M+NH4]+ 384.16279 198.3
[M+K]+ 405.09213 185.6
[M+H-H2O]+ 349.12623 175.8
[M+HCOO]- 411.12717 195.2
[M+CH3COO]- 425.14282 193.7
[M+Na-2H]- 387.10364 187.9
[M]+ 366.12842 183.7
[M]- 366.12952 183.7
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.