CID 5279782

Schembl12215223

Structural Information

Molecular Formula
C23H19N7O3
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NC=NC5=CC=CC=C54)C#N
InChI
InChI=1S/C23H19N7O3/c1-33-18-12-25-17(10-24)20-19(18)15(11-26-20)21(31)23(32)30-8-6-29(7-9-30)22-14-4-2-3-5-16(14)27-13-28-22/h2-5,11-13,26H,6-9H2,1H3
InChIKey
XJXDHMPZXNVRKH-UHFFFAOYSA-N
Compound name
4-methoxy-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

441.15494 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.16222 201.8
[M+Na]+ 464.14416 210.1
[M-H]- 440.14766 200.5
[M+NH4]+ 459.18876 203.1
[M+K]+ 480.11810 199.8
[M+H-H2O]+ 424.15220 181.6
[M+HCOO]- 486.15314 206.9
[M+CH3COO]- 500.16879 205.4
[M+Na-2H]- 462.12961 201.3
[M]+ 441.15439 194.7
[M]- 441.15549 194.7
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