CID 15958919

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

Structural Information

Molecular Formula
C24H22ClN7O3
SMILES
C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3N=C(C=C4N5C(=NC=N5)C)Cl
InChI
InChI=1S/C24H22ClN7O3/c1-14-12-30(8-9-31(14)23(34)16-6-4-3-5-7-16)24(35)22(33)17-11-26-21-18(10-19(25)29-20(17)21)32-15(2)27-13-28-32/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t14-/m1/s1
InChIKey
RWQOBNAWJQEFLD-CQSZACIVSA-N
Compound name
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.14728 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.15456 213.6
[M+Na]+ 514.13650 221.5
[M-H]- 490.14000 218.5
[M+NH4]+ 509.18110 215.2
[M+K]+ 530.11044 213.5
[M+H-H2O]+ 474.14454 200.7
[M+HCOO]- 536.14548 217.8
[M+CH3COO]- 550.16113 219.1
[M+Na-2H]- 512.12195 207.6
[M]+ 491.14673 214.7
[M]- 491.14783 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.