CID 15958914

Schembl2629262

Structural Information

Molecular Formula
C25H24N6O3
SMILES
C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)N5C=CC(=N5)C
InChI
InChI=1S/C25H24N6O3/c1-16-9-11-31(28-16)20-8-10-26-21-19(14-27-22(20)21)23(32)25(34)29-12-13-30(17(2)15-29)24(33)18-6-4-3-5-7-18/h3-11,14,17,27H,12-13,15H2,1-2H3/t17-/m1/s1
InChIKey
RLOIVGULTZOZOM-QGZVFWFLSA-N
Compound name
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

456.19098 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.19826 208.7
[M+Na]+ 479.18020 215.0
[M-H]- 455.18370 214.6
[M+NH4]+ 474.22480 212.0
[M+K]+ 495.15414 207.8
[M+H-H2O]+ 439.18824 196.4
[M+HCOO]- 501.18918 218.6
[M+CH3COO]- 515.20483 214.7
[M+Na-2H]- 477.16565 203.4
[M]+ 456.19043 207.2
[M]- 456.19153 207.2
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.