CID 5274506

1h-pyrido[3,2-b]indole-3-carbonitrile, 2,4a,5,9b-tetrahydro-5-[3-(4-morpholinyl)propyl]-1-(4-nitrophenyl)-2-oxo-

Structural Information

Molecular Formula
C25H25N5O4
SMILES
C1COCCN1CCCN2C3C=C(C(=O)N(C3C4=CC=CC=C42)C5=CC=C(C=C5)[N+](=O)[O-])C#N
InChI
InChI=1S/C25H25N5O4/c26-17-18-16-23-24(29(25(18)31)19-6-8-20(9-7-19)30(32)33)21-4-1-2-5-22(21)28(23)11-3-10-27-12-14-34-15-13-27/h1-2,4-9,16,23-24H,3,10-15H2
InChIKey
LBRZFBRUYYZZAI-UHFFFAOYSA-N
Compound name
5-(3-morpholin-4-ylpropyl)-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

459.19064 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.19792 210.7
[M+Na]+ 482.17986 216.2
[M-H]- 458.18336 214.1
[M+NH4]+ 477.22446 214.1
[M+K]+ 498.15380 203.2
[M+H-H2O]+ 442.18790 195.6
[M+HCOO]- 504.18884 218.2
[M+CH3COO]- 518.20449 236.6
[M+Na-2H]- 480.16531 210.8
[M]+ 459.19009 201.0
[M]- 459.19119 201.0
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.