CID 5274500

5-[4-(4-methylpiperazin-1-yl)butyl]-1-(4-nitrophenyl)-2-oxo-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile

Structural Information

Molecular Formula
C27H30N6O3
SMILES
CN1CCN(CC1)CCCCN2C3C=C(C(=O)N(C3C4=CC=CC=C42)C5=CC=C(C=C5)[N+](=O)[O-])C#N
InChI
InChI=1S/C27H30N6O3/c1-29-14-16-30(17-15-29)12-4-5-13-31-24-7-3-2-6-23(24)26-25(31)18-20(19-28)27(34)32(26)21-8-10-22(11-9-21)33(35)36/h2-3,6-11,18,25-26H,4-5,12-17H2,1H3
InChIKey
IFXCKXBXOHKXLW-UHFFFAOYSA-N
Compound name
5-[4-(4-methylpiperazin-1-yl)butyl]-1-(4-nitrophenyl)-2-oxo-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.23795 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.24523 219.6
[M+Na]+ 509.22717 224.5
[M-H]- 485.23067 221.1
[M+NH4]+ 504.27177 222.0
[M+K]+ 525.20111 209.8
[M+H-H2O]+ 469.23521 203.5
[M+HCOO]- 531.23615 225.7
[M+CH3COO]- 545.25180 242.9
[M+Na-2H]- 507.21262 217.8
[M]+ 486.23740 209.2
[M]- 486.23850 209.2
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.