CID 506479

1-[1-(benzenesulfonyl)indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C27H23N3O5S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CN(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H23N3O5S/c31-25(27(33)29-17-15-28(16-18-29)26(32)20-9-3-1-4-10-20)23-19-30(24-14-8-7-13-22(23)24)36(34,35)21-11-5-2-6-12-21/h1-14,19H,15-18H2
InChIKey
MDZJYGFXABSGGU-UHFFFAOYSA-N
Compound name
1-[1-(benzenesulfonyl)indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.13583 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.14311 217.2
[M+Na]+ 524.12505 222.2
[M-H]- 500.12855 226.5
[M+NH4]+ 519.16965 221.3
[M+K]+ 540.09899 216.6
[M+H-H2O]+ 484.13309 206.5
[M+HCOO]- 546.13403 225.7
[M+CH3COO]- 560.14968 223.5
[M+Na-2H]- 522.11050 216.3
[M]+ 501.13528 218.0
[M]- 501.13638 218.0
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.