CID 5279747

Schembl12215181

Structural Information

Molecular Formula
C23H22N6O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NC=NC5=CC=CC=C54)OC
InChI
InChI=1S/C23H22N6O4/c1-32-17-12-25-22(33-2)19-18(17)15(11-24-19)20(30)23(31)29-9-7-28(8-10-29)21-14-5-3-4-6-16(14)26-13-27-21/h3-6,11-13,24H,7-10H2,1-2H3
InChIKey
NHBVDTATJZOHDJ-UHFFFAOYSA-N
Compound name
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

446.17026 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.17754 206.9
[M+Na]+ 469.15948 213.8
[M-H]- 445.16298 209.5
[M+NH4]+ 464.20408 209.6
[M+K]+ 485.13342 206.9
[M+H-H2O]+ 429.16752 193.6
[M+HCOO]- 491.16846 215.5
[M+CH3COO]- 505.18411 212.6
[M+Na-2H]- 467.14493 207.3
[M]+ 446.16971 207.3
[M]- 446.17081 207.3
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.