CID 5280134

Schembl2629017

Structural Information

Molecular Formula
C25H22N4O4
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CC=CO4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H22N4O4/c1-16-15-28(24(31)17-6-3-2-4-7-17)11-12-29(16)25(32)23(30)19-14-27-21-18(19)9-10-26-22(21)20-8-5-13-33-20/h2-10,13-14,16,27H,11-12,15H2,1H3/t16-/m1/s1
InChIKey
VRSCJLWLUZJCPX-MRXNPFEDSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

442.1641 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.17138 203.5
[M+Na]+ 465.15332 209.0
[M-H]- 441.15682 212.0
[M+NH4]+ 460.19792 208.4
[M+K]+ 481.12726 204.1
[M+H-H2O]+ 425.16136 192.4
[M+HCOO]- 487.16230 215.4
[M+CH3COO]- 501.17795 210.7
[M+Na-2H]- 463.13877 199.1
[M]+ 442.16355 202.5
[M]- 442.16465 202.5
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

No patent data available for this compound.