CID 5278326

8-chloro-10,10-dioxo-2-[(4-phenylphenyl)methyl]-5h-pyrrolo[3,4-b][1,5]benzothiazepin-4-one

Structural Information

Molecular Formula
C24H17ClN2O3S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C=C4C(=C3)S(=O)(=O)C5=C(C=CC(=C5)Cl)NC4=O
InChI
InChI=1S/C24H17ClN2O3S/c25-19-10-11-21-22(12-19)31(29,30)23-15-27(14-20(23)24(28)26-21)13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,14-15H,13H2,(H,26,28)
InChIKey
PSEOUKAJVUKUIY-UHFFFAOYSA-N
Compound name
8-chloro-10,10-dioxo-2-[(4-phenylphenyl)methyl]-5H-pyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.06485 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.07213 209.8
[M+Na]+ 471.05407 221.7
[M-H]- 447.05757 219.3
[M+NH4]+ 466.09867 222.2
[M+K]+ 487.02801 216.8
[M+H-H2O]+ 431.06211 201.4
[M+HCOO]- 493.06305 218.6
[M+CH3COO]- 507.07870 218.8
[M+Na-2H]- 469.03952 210.1
[M]+ 448.06430 212.0
[M]- 448.06540 212.0
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

No patent data available for this compound.