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]+ 437.181956 203.8
[M+Na]+ 459.163898 208.8
[M-H]- 435.167404 207.8
[M+NH4]+ 454.208503 208.9
[M+K]+ 475.137838 204.2
[M+H-H2O]+ 419.171940 192.5
[M+HCOO]- 481.172881 214.0
[M+CH3COO]- 495.188531 227.8
[M+Na-2H]- 457.149346 200.0
[M]+ 436.17413142 203.7
[M]- 436.17522858 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.