CID 507799

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

Structural Information

Molecular Formula
C24H26N4O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN=C3C2=C(C=CN3O)OC(C)C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H26N4O5/c1-15(2)33-19-9-10-28(32)22-20(19)18(13-25-22)21(29)24(31)27-12-11-26(14-16(27)3)23(30)17-7-5-4-6-8-17/h4-10,13,15-16,32H,11-12,14H2,1-3H3/t16-/m1/s1
InChIKey
LQOQFSOPPLGIPK-MRXNPFEDSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1903 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.19758 206.9
[M+Na]+ 473.17952 211.0
[M-H]- 449.18302 210.8
[M+NH4]+ 468.22412 211.4
[M+K]+ 489.15346 207.0
[M+H-H2O]+ 433.18756 195.8
[M+HCOO]- 495.18850 215.8
[M+CH3COO]- 509.20415 231.6
[M+Na-2H]- 471.16497 201.7
[M]+ 450.18975 206.6
[M]- 450.19085 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.