CID 507791

Chembl585487

Structural Information

Molecular Formula
C21H20N4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2N=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H20N4O3/c1-14-13-24(20(27)15-6-3-2-4-7-15)10-11-25(14)21(28)19(26)16-12-23-17-8-5-9-22-18(16)17/h2-9,12,14,23H,10-11,13H2,1H3/t14-/m1/s1
InChIKey
VBVWWMHZQQUOKJ-CQSZACIVSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

376.15353 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16081 189.2
[M+Na]+ 399.14275 194.9
[M-H]- 375.14625 193.1
[M+NH4]+ 394.18735 196.6
[M+K]+ 415.11669 188.8
[M+H-H2O]+ 359.15079 177.9
[M+HCOO]- 421.15173 201.2
[M+CH3COO]- 435.16738 196.7
[M+Na-2H]- 397.12820 188.3
[M]+ 376.15298 186.2
[M]- 376.15408 186.2
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