CID 506466

Phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-chloro-indole-1-carboxylate

Structural Information

Molecular Formula
C28H22ClN3O5
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CN(C4=C3C(=CC=C4)Cl)C(=O)OC5=CC=CC=C5
InChI
InChI=1S/C28H22ClN3O5/c29-22-12-7-13-23-24(22)21(18-32(23)28(36)37-20-10-5-2-6-11-20)25(33)27(35)31-16-14-30(15-17-31)26(34)19-8-3-1-4-9-19/h1-13,18H,14-17H2
InChIKey
BSRTYZJJMRFXFD-UHFFFAOYSA-N
Compound name
phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.1248 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.13208 218.4
[M+Na]+ 538.11402 223.3
[M-H]- 514.11752 227.6
[M+NH4]+ 533.15862 222.2
[M+K]+ 554.08796 217.3
[M+H-H2O]+ 498.12206 205.8
[M+HCOO]- 560.12300 226.7
[M+CH3COO]- 574.13865 224.5
[M+Na-2H]- 536.09947 214.9
[M]+ 515.12425 220.3
[M]- 515.12535 220.3
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.