CID 3087169

4h-pyrido(2,3-b)(1,4)diazepin-4-one, 3,5-dihydro-5-(3-(4-methyl-1-piperazinyl)propyl)-2-phenyl-

Structural Information

Molecular Formula
C22H27N5O
SMILES
CN1CCN(CC1)CCCN2C(=O)CC(=NC3=C2N=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H27N5O/c1-25-13-15-26(16-14-25)11-6-12-27-21(28)17-20(18-7-3-2-4-8-18)24-19-9-5-10-23-22(19)27/h2-5,7-10H,6,11-17H2,1H3
InChIKey
IHXRJEPOPZRKPS-UHFFFAOYSA-N
Compound name
5-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-3H-pyrido[2,3-b][1,4]diazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.22156 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.228836 197.8
[M+Na]+ 400.210778 203.0
[M-H]- 376.214284 201.3
[M+NH4]+ 395.255383 202.8
[M+K]+ 416.184718 199.5
[M+H-H2O]+ 360.218820 183.0
[M+HCOO]- 422.219761 207.9
[M+CH3COO]- 436.235411 203.8
[M+Na-2H]- 398.196226 199.2
[M]+ 377.22101142 191.6
[M]- 377.22210858 191.6
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.