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]+ 378.22884 197.8
[M+Na]+ 400.21078 203.0
[M-H]- 376.21428 201.3
[M+NH4]+ 395.25538 202.8
[M+K]+ 416.18472 199.5
[M+H-H2O]+ 360.21882 183.0
[M+HCOO]- 422.21976 207.9
[M+CH3COO]- 436.23541 203.8
[M+Na-2H]- 398.19623 199.2
[M]+ 377.22101 191.6
[M]- 377.22211 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.