CID 54718226

Chembl370474

Structural Information

Molecular Formula
C25H24O3S
SMILES
CCCC1(CC(=C(C(=O)O1)SC2=CC=CC=C2)O)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C25H24O3S/c1-2-14-25(16-18-12-13-19-8-6-7-9-20(19)15-18)17-22(26)23(24(27)28-25)29-21-10-4-3-5-11-21/h3-13,15,26H,2,14,16-17H2,1H3
InChIKey
QEZXUKAAJDVUQX-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(naphthalen-2-ylmethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

404.14462 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15190 197.0
[M+Na]+ 427.13384 204.0
[M-H]- 403.13734 206.2
[M+NH4]+ 422.17844 209.0
[M+K]+ 443.10778 198.3
[M+H-H2O]+ 387.14188 187.5
[M+HCOO]- 449.14282 209.4
[M+CH3COO]- 463.15847 206.0
[M+Na-2H]- 425.11929 199.3
[M]+ 404.14407 199.4
[M]- 404.14517 199.4
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