CID 507752

Schembl17618263

Structural Information

Molecular Formula
C21H20N4O4
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN=C3C2=CC=CN3O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H20N4O4/c1-14-13-23(20(27)15-6-3-2-4-7-15)10-11-24(14)21(28)18(26)17-12-22-19-16(17)8-5-9-25(19)29/h2-9,12,14,29H,10-11,13H2,1H3/t14-/m1/s1
InChIKey
IQODVUKIVAFZGA-CQSZACIVSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

392.14847 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15575 192.7
[M+Na]+ 415.13769 198.0
[M-H]- 391.14119 196.6
[M+NH4]+ 410.18229 199.5
[M+K]+ 431.11163 192.9
[M+H-H2O]+ 375.14573 181.6
[M+HCOO]- 437.14667 203.4
[M+CH3COO]- 451.16232 199.8
[M+Na-2H]- 413.12314 190.3
[M]+ 392.14792 190.1
[M]- 392.14902 190.1
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

patents stripe