CID 6481416

3-[(2r)-4-benzoyl-2-methyl-piperazine-1-carbonyl]-4-methoxy-1h-indole-7-carbonitrile

Structural Information

Molecular Formula
C23H22N4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C2=CNC3=C(C=CC(=C23)OC)C#N)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H22N4O3/c1-15-14-26(22(28)16-6-4-3-5-7-16)10-11-27(15)23(29)18-13-25-21-17(12-24)8-9-19(30-2)20(18)21/h3-9,13,15,25H,10-11,14H2,1-2H3/t15-/m1/s1
InChIKey
XNTMSMFLHODNGT-OAHLLOKOSA-N
Compound name
3-[(2R)-4-benzoyl-2-methylpiperazine-1-carbonyl]-4-methoxy-1H-indole-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1692 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17648 199.2
[M+Na]+ 425.15842 207.8
[M-H]- 401.16192 201.8
[M+NH4]+ 420.20302 205.9
[M+K]+ 441.13236 198.8
[M+H-H2O]+ 385.16646 181.6
[M+HCOO]- 447.16740 209.2
[M+CH3COO]- 461.18305 205.1
[M+Na-2H]- 423.14387 196.2
[M]+ 402.16865 192.5
[M]- 402.16975 192.5
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.