CID 6481407

6-[2-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1h-indole-3-carbonitrile

Structural Information

Molecular Formula
C23H20N4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CC3=C(C=C2)C(=CN3)C#N)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20N4O3/c1-15-14-26(22(29)16-5-3-2-4-6-16)9-10-27(15)23(30)21(28)17-7-8-19-18(12-24)13-25-20(19)11-17/h2-8,11,13,15,25H,9-10,14H2,1H3/t15-/m1/s1
InChIKey
CMFJFPKUJYBMSW-OAHLLOKOSA-N
Compound name
6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.15353 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16081 199.5
[M+Na]+ 423.14275 207.3
[M-H]- 399.14625 201.8
[M+NH4]+ 418.18735 205.8
[M+K]+ 439.11669 198.1
[M+H-H2O]+ 383.15079 181.9
[M+HCOO]- 445.15173 208.7
[M+CH3COO]- 459.16738 204.9
[M+Na-2H]- 421.12820 196.1
[M]+ 400.15298 191.3
[M]- 400.15408 191.3
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.