CID 5279790

Schembl12215230

Structural Information

Molecular Formula
C22H19BrN6O3
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NC=NC5=CC=CC=C54)Br
InChI
InChI=1S/C22H19BrN6O3/c1-32-16-11-25-20(23)18-17(16)14(10-24-18)19(30)22(31)29-8-6-28(7-9-29)21-13-4-2-3-5-15(13)26-12-27-21/h2-5,10-12,24H,6-9H2,1H3
InChIKey
YMCSHVKGUUUGAV-UHFFFAOYSA-N
Compound name
1-(7-bromo-4-methoxy-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

6
Patents

494.0702 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.07748 205.2
[M+Na]+ 517.05942 214.8
[M-H]- 493.06292 210.5
[M+NH4]+ 512.10402 210.7
[M+K]+ 533.03336 201.7
[M+H-H2O]+ 477.06746 200.6
[M+HCOO]- 539.06840 212.9
[M+CH3COO]- 553.08405 213.0
[M+Na-2H]- 515.04487 207.2
[M]+ 494.06965 222.5
[M]- 494.07075 222.5
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

patents stripe