CID 5280133

1-[7-(1,3-benzodioxol-5-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C28H24N4O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CC5=C(C=C4)OCO5)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C28H24N4O5/c1-17-15-31(27(34)18-5-3-2-4-6-18)11-12-32(17)28(35)26(33)21-14-30-25-20(21)9-10-29-24(25)19-7-8-22-23(13-19)37-16-36-22/h2-10,13-14,17,30H,11-12,15-16H2,1H3/t17-/m1/s1
InChIKey
KUSKJZRASROKEY-QGZVFWFLSA-N
Compound name
1-[7-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.17468 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.18196 215.1
[M+Na]+ 519.16390 220.1
[M-H]- 495.16740 224.8
[M+NH4]+ 514.20850 217.1
[M+K]+ 535.13784 216.3
[M+H-H2O]+ 479.17194 204.1
[M+HCOO]- 541.17288 223.2
[M+CH3COO]- 555.18853 221.1
[M+Na-2H]- 517.14935 210.2
[M]+ 496.17413 214.7
[M]- 496.17523 214.7
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.