CID 5280178

Schembl1763018

Structural Information

Molecular Formula
C25H22N4O4S
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CC=CS5
InChI
InChI=1S/C25H22N4O4S/c1-33-18-15-27-21(19-8-5-13-34-19)22-20(18)17(14-26-22)23(30)25(32)29-11-9-28(10-12-29)24(31)16-6-3-2-4-7-16/h2-8,13-15,26H,9-12H2,1H3
InChIKey
IHIVVXCQCAUAJE-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

474.13617 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.14345 210.1
[M+Na]+ 497.12539 216.2
[M-H]- 473.12889 218.3
[M+NH4]+ 492.16999 216.1
[M+K]+ 513.09933 210.4
[M+H-H2O]+ 457.13343 200.7
[M+HCOO]- 519.13437 218.9
[M+CH3COO]- 533.15002 217.0
[M+Na-2H]- 495.11084 204.5
[M]+ 474.13562 211.5
[M]- 474.13672 211.5
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.