CID 507806

Bms-488043

Structural Information

Molecular Formula
C22H22N4O5
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)OC
InChI
InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3
InChIKey
DBPMWRYLTBNCCE-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

1269
Patents

422.15903 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16631 198.4
[M+Na]+ 445.14825 203.8
[M-H]- 421.15175 202.5
[M+NH4]+ 440.19285 203.9
[M+K]+ 461.12219 199.2
[M+H-H2O]+ 405.15629 186.9
[M+HCOO]- 467.15723 210.3
[M+CH3COO]- 481.17288 223.3
[M+Na-2H]- 443.13370 196.7
[M]+ 422.15848 198.8
[M]- 422.15958 198.8
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