CID 507478

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

Structural Information

Molecular Formula
C23H21F3N4O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN=C3C2=C(C=CN3O)OCC(F)(F)F)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21F3N4O5/c1-14-12-28(21(32)15-5-3-2-4-6-15)9-10-29(14)22(33)19(31)16-11-27-20-18(16)17(7-8-30(20)34)35-13-23(24,25)26/h2-8,11,14,34H,9-10,12-13H2,1H3/t14-/m1/s1
InChIKey
ZSJVQKODMWGLMQ-CQSZACIVSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)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

490.1464 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.15368 213.0
[M+Na]+ 513.13562 218.4
[M-H]- 489.13912 213.2
[M+NH4]+ 508.18022 215.9
[M+K]+ 529.10956 213.1
[M+H-H2O]+ 473.14366 199.7
[M+HCOO]- 535.14460 218.3
[M+CH3COO]- 549.16025 235.2
[M+Na-2H]- 511.12107 208.8
[M]+ 490.14585 209.3
[M]- 490.14695 209.3
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.