CID 507780

Schembl6445514

Structural Information

Molecular Formula
C22H22N4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN(C3=C2C=CC=N3)C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4O3/c1-15-13-25(21(28)16-7-4-3-5-8-16)11-12-26(15)22(29)19(27)18-14-24(2)20-17(18)9-6-10-23-20/h3-10,14-15H,11-13H2,1-2H3/t15-/m1/s1
InChIKey
DFWHUQHPLZRGLB-OAHLLOKOSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

390.1692 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17648 194.1
[M+Na]+ 413.15842 200.6
[M-H]- 389.16192 199.5
[M+NH4]+ 408.20302 201.9
[M+K]+ 429.13236 195.0
[M+H-H2O]+ 373.16646 182.4
[M+HCOO]- 435.16740 207.2
[M+CH3COO]- 449.18305 202.1
[M+Na-2H]- 411.14387 192.2
[M]+ 390.16865 193.5
[M]- 390.16975 193.5
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