CID 135434943

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

Structural Information

Molecular Formula
C22H23N5O4
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=NC)C=CN3O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H23N5O4/c1-14-13-25(21(29)15-6-4-3-5-7-15)10-11-26(14)22(30)19(28)16-12-24-20-18(16)17(23-2)8-9-27(20)31/h3-9,12,14,24,31H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKey
CFIIVDKVJRZYHC-CQSZACIVSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methylimino-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.17502 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.18230 199.8
[M+Na]+ 444.16424 205.9
[M-H]- 420.16774 204.5
[M+NH4]+ 439.20884 205.5
[M+K]+ 460.13818 200.0
[M+H-H2O]+ 404.17228 188.7
[M+HCOO]- 466.17322 212.8
[M+CH3COO]- 480.18887 226.5
[M+Na-2H]- 442.14969 198.1
[M]+ 421.17447 198.0
[M]- 421.17557 198.0
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.