CID 507477

1-[(2r)-4-benzyl-2-methyl-piperazin-1-yl]-2-(4-hydroxy-7h-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C21H22N4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=O)C=CN3)CC4=CC=CC=C4
InChI
InChI=1S/C21H22N4O3/c1-14-12-24(13-15-5-3-2-4-6-15)9-10-25(14)21(28)19(27)16-11-23-20-18(16)17(26)7-8-22-20/h2-8,11,14H,9-10,12-13H2,1H3,(H2,22,23,26)/t14-/m1/s1
InChIKey
LGVFYCBRSMGWMY-CQSZACIVSA-N
Compound name
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-2-(4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1692 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17648 190.8
[M+Na]+ 401.15842 197.2
[M-H]- 377.16192 193.6
[M+NH4]+ 396.20302 197.8
[M+K]+ 417.13236 189.7
[M+H-H2O]+ 361.16646 179.7
[M+HCOO]- 423.16740 202.2
[M+CH3COO]- 437.18305 197.9
[M+Na-2H]- 399.14387 189.7
[M]+ 378.16865 187.1
[M]- 378.16975 187.1
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.