CID 15958723

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(6-hydroxy-4-oxido-pyrazin-4-ium-2-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C25H22N6O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=C[N+](=CC(=O)N4)[O-])C(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H22N6O5/c1-15-12-29(24(34)16-5-3-2-4-6-16)9-10-31(15)25(35)23(33)18-11-27-21-17(18)7-8-26-22(21)19-13-30(36)14-20(32)28-19/h2-8,11,13-15,27H,9-10,12H2,1H3,(H,28,32)/t15-/m1/s1
InChIKey
MAHBNZJXOSRPTF-OAHLLOKOSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-oxido-6-oxo-1H-pyrazin-4-ium-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.16516 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.17244 213.2
[M+Na]+ 509.15438 217.4
[M-H]- 485.15788 216.3
[M+NH4]+ 504.19898 211.1
[M+K]+ 525.12832 204.6
[M+H-H2O]+ 469.16242 204.3
[M+HCOO]- 531.16336 219.6
[M+CH3COO]- 545.17901 223.3
[M+Na-2H]- 507.13983 213.7
[M]+ 486.16461 206.6
[M]- 486.16571 206.6
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.