CID 507755

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

Structural Information

Molecular Formula
C23H24N4O5
SMILES
CCOC1=C2C(=CN=C2N(C=C1)O)C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H24N4O5/c1-3-32-18-9-10-27(31)21-19(18)17(13-24-21)20(28)23(30)26-12-11-25(14-15(26)2)22(29)16-7-5-4-6-8-16/h4-10,13,15,31H,3,11-12,14H2,1-2H3/t15-/m1/s1
InChIKey
IFIVUABXWULCKA-OAHLLOKOSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethoxy-7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.17468 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.18196 203.8
[M+Na]+ 459.16390 208.8
[M-H]- 435.16740 207.8
[M+NH4]+ 454.20850 208.9
[M+K]+ 475.13784 204.2
[M+H-H2O]+ 419.17194 192.5
[M+HCOO]- 481.17288 214.0
[M+CH3COO]- 495.18853 227.8
[M+Na-2H]- 457.14935 200.0
[M]+ 436.17413 203.7
[M]- 436.17523 203.7
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.