CID 5274501

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

Structural Information

Molecular Formula
C26H27N5O4
SMILES
C1COCCN1CCCCN2C3C=C(C(=O)N(C3C4=CC=CC=C42)C5=CC=C(C=C5)[N+](=O)[O-])C#N
InChI
InChI=1S/C26H27N5O4/c27-18-19-17-24-25(30(26(19)32)20-7-9-21(10-8-20)31(33)34)22-5-1-2-6-23(22)29(24)12-4-3-11-28-13-15-35-16-14-28/h1-2,5-10,17,24-25H,3-4,11-16H2
InChIKey
ORFBPFVUQNVREE-UHFFFAOYSA-N
Compound name
5-(4-morpholin-4-ylbutyl)-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

473.2063 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.21358 214.5
[M+Na]+ 496.19552 219.6
[M-H]- 472.19902 217.7
[M+NH4]+ 491.24012 217.3
[M+K]+ 512.16946 206.3
[M+H-H2O]+ 456.20356 199.1
[M+HCOO]- 518.20450 221.7
[M+CH3COO]- 532.22015 239.2
[M+Na-2H]- 494.18097 214.2
[M]+ 473.20575 205.0
[M]- 473.20685 205.0
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.