CID 507754

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-7-oxido-1h-pyrrolo[2,3-b]pyridin-7-ium-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C22H22N4O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN=C3C2=C(C=CN3O)OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4O5/c1-14-13-24(21(28)15-6-4-3-5-7-15)10-11-25(14)22(29)19(27)16-12-23-20-18(16)17(31-2)8-9-26(20)30/h3-9,12,14,30H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKey
XBLGORRZVZVTQF-CQSZACIVSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

422.15903 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16631 199.6
[M+Na]+ 445.14825 205.0
[M-H]- 421.15175 203.7
[M+NH4]+ 440.19285 205.3
[M+K]+ 461.12219 200.6
[M+H-H2O]+ 405.15629 188.5
[M+HCOO]- 467.15723 210.1
[M+CH3COO]- 481.17288 224.9
[M+Na-2H]- 443.13370 196.2
[M]+ 422.15848 199.1
[M]- 422.15958 199.1
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.