CID 5274503

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

Structural Information

Molecular Formula
C26H27N5O3
SMILES
C1CCN(C1)CCCCN2C3C=C(C(=O)N(C3C4=CC=CC=C42)C5=CC=C(C=C5)[N+](=O)[O-])C#N
InChI
InChI=1S/C26H27N5O3/c27-18-19-17-24-25(30(26(19)32)20-9-11-21(12-10-20)31(33)34)22-7-1-2-8-23(22)29(24)16-6-5-15-28-13-3-4-14-28/h1-2,7-12,17,24-25H,3-6,13-16H2
InChIKey
BHIVCLIEPVODDR-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-oxo-5-(4-pyrrolidin-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

457.2114 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.21868 214.2
[M+Na]+ 480.20062 220.1
[M-H]- 456.20412 217.8
[M+NH4]+ 475.24522 220.8
[M+K]+ 496.17456 205.4
[M+H-H2O]+ 440.20866 200.0
[M+HCOO]- 502.20960 224.2
[M+CH3COO]- 516.22525 236.3
[M+Na-2H]- 478.18607 211.6
[M]+ 457.21085 205.1
[M]- 457.21195 205.1
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.