CID 5495829

Schembl1763814

Structural Information

Molecular Formula
C21H19ClN4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)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)19(27)15-11-24-18-16(22)7-8-23-17(15)18/h2-8,11,13,24H,9-10,12H2,1H3/t13-/m1/s1
InChIKey
BCTJECWBYXXPLB-CYBMUJFWSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

410.11456 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe