CID 15958912

1-[(3s)-4-benzoyl-3-methyl-piperazin-1-yl]-2-(7-thiazol-2-yl-1h-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C24H21N5O3S
SMILES
C[C@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=NC=CS5
InChI
InChI=1S/C24H21N5O3S/c1-15-14-28(10-11-29(15)23(31)16-5-3-2-4-6-16)24(32)21(30)18-13-27-19-17(7-8-25-20(18)19)22-26-9-12-33-22/h2-9,12-13,15,27H,10-11,14H2,1H3/t15-/m0/s1
InChIKey
ZEPXSPZRSALBEQ-HNNXBMFYSA-N
Compound name
1-[(3S)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-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

459.1365 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.14378 206.6
[M+Na]+ 482.12572 213.7
[M-H]- 458.12922 213.9
[M+NH4]+ 477.17032 212.2
[M+K]+ 498.09966 206.9
[M+H-H2O]+ 442.13376 196.9
[M+HCOO]- 504.13470 214.4
[M+CH3COO]- 518.15035 213.5
[M+Na-2H]- 480.11117 201.1
[M]+ 459.13595 207.0
[M]- 459.13705 207.0
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.