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]+ 460.197916 210.7
[M+Na]+ 482.179858 216.2
[M-H]- 458.183364 214.1
[M+NH4]+ 477.224463 214.1
[M+K]+ 498.153798 203.2
[M+H-H2O]+ 442.187900 195.6
[M+HCOO]- 504.188841 218.2
[M+CH3COO]- 518.204491 236.6
[M+Na-2H]- 480.165306 210.8
[M]+ 459.19009142 201.0
[M]- 459.19118858 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.