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

literature stripe

Patent stripe

patents stripe