CID 5274507

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

Structural Information

Molecular Formula
C27H29N5O3
SMILES
C1CCN(CC1)CCCCN2C3C=C(C(=O)N(C3C4=CC=CC=C42)C5=CC=C(C=C5)[N+](=O)[O-])C#N
InChI
InChI=1S/C27H29N5O3/c28-19-20-18-25-26(31(27(20)33)21-10-12-22(13-11-21)32(34)35)23-8-2-3-9-24(23)30(25)17-7-6-16-29-14-4-1-5-15-29/h2-3,8-13,18,25-26H,1,4-7,14-17H2
InChIKey
QFYQCKJUJVZNGQ-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-oxo-5-(4-piperidin-1-ylbutyl)-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.22705 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.23433 217.2
[M+Na]+ 494.21627 221.9
[M-H]- 470.21977 219.8
[M+NH4]+ 489.26087 221.3
[M+K]+ 510.19021 206.8
[M+H-H2O]+ 454.22431 201.8
[M+HCOO]- 516.22525 224.7
[M+CH3COO]- 530.24090 239.5
[M+Na-2H]- 492.20172 215.8
[M]+ 471.22650 206.2
[M]- 471.22760 206.2
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.