CID 15958915

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

Structural Information

Molecular Formula
C27H22ClN7O3
SMILES
C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3N=C(C=C4N5N=C6C=CC=CC6=N5)Cl
InChI
InChI=1S/C27H22ClN7O3/c1-16-15-33(11-12-34(16)26(37)17-7-3-2-4-8-17)27(38)25(36)18-14-29-24-21(13-22(28)30-23(18)24)35-31-19-9-5-6-10-20(19)32-35/h2-10,13-14,16,29H,11-12,15H2,1H3/t16-/m1/s1
InChIKey
WHQZMCRMACHSBC-MRXNPFEDSA-N
Compound name
1-[7-(benzotriazol-2-yl)-5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.1473 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.15458 220.3
[M+Na]+ 550.13652 228.6
[M-H]- 526.14002 226.1
[M+NH4]+ 545.18112 221.0
[M+K]+ 566.11046 219.7
[M+H-H2O]+ 510.14456 206.7
[M+HCOO]- 572.14550 224.2
[M+CH3COO]- 586.16115 225.3
[M+Na-2H]- 548.12197 216.4
[M]+ 527.14675 222.4
[M]- 527.14785 222.4
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.