CID 5495807

Schembl6431861

Structural Information

Molecular Formula
C21H19ClN4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC(=N3)Cl)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H19ClN4O3/c1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)16-11-23-19-15(16)7-8-17(22)24-19/h2-8,11,13H,9-10,12H2,1H3,(H,23,24)/t13-/m1/s1
InChIKey
WCPLMQZQLWIXPV-CYBMUJFWSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

410.11456 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12184 194.7
[M+Na]+ 433.10378 202.0
[M-H]- 409.10728 198.8
[M+NH4]+ 428.14838 202.0
[M+K]+ 449.07772 194.7
[M+H-H2O]+ 393.11182 183.7
[M+HCOO]- 455.11276 202.1
[M+CH3COO]- 469.12841 202.1
[M+Na-2H]- 431.08923 192.7
[M]+ 410.11401 194.4
[M]- 410.11511 194.4
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.