CID 5495796

Chembl393719

Structural Information

Molecular Formula
C20H18N4O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CC=N4
InChI
InChI=1S/C20H18N4O3/c25-17(16-13-22-18-15(16)7-4-8-21-18)20(27)24-11-9-23(10-12-24)19(26)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,21,22)
InChIKey
YOOZSXQWGPLESR-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

362.13788 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14516 184.2
[M+Na]+ 385.12710 189.4
[M-H]- 361.13060 187.9
[M+NH4]+ 380.17170 191.9
[M+K]+ 401.10104 183.5
[M+H-H2O]+ 345.13514 172.8
[M+HCOO]- 407.13608 196.6
[M+CH3COO]- 421.15173 191.8
[M+Na-2H]- 383.11255 184.6
[M]+ 362.13733 180.4
[M]- 362.13843 180.4
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