CID 54689009

Chembl123370

Structural Information

Molecular Formula
C27H27NO3S
SMILES
CN(CC1(CC(=C(C(=O)O1)SCCC2=CC=CC=C2)O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H27NO3S/c1-28(23-15-9-4-10-16-23)20-27(22-13-7-3-8-14-22)19-24(29)25(26(30)31-27)32-18-17-21-11-5-2-6-12-21/h2-16,29H,17-20H2,1H3
InChIKey
SDZISBOBOVXUEV-UHFFFAOYSA-N
Compound name
4-hydroxy-2-[(N-methylanilino)methyl]-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

445.17117 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.178446 208.9
[M+Na]+ 468.160388 213.3
[M-H]- 444.163894 220.9
[M+NH4]+ 463.204993 217.6
[M+K]+ 484.134328 208.5
[M+H-H2O]+ 428.168430 197.8
[M+HCOO]- 490.169371 223.6
[M+CH3COO]- 504.185021 216.9
[M+Na-2H]- 466.145836 210.1
[M]+ 445.17062142 210.5
[M]- 445.17171858 210.5
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