PubChemLite - Schembl14403261 (C25H25N5O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCCN2C3C=C(C(=O)N(C3C4=CC=CC=C42)C5=CC=C(C=C5)[N+](=O)[O-])C#N

InChI

InChI=1S/C25H25N5O3/c26-17-18-16-23-24(29(25(18)31)19-8-10-20(11-9-19)30(32)33)21-6-1-2-7-22(21)28(23)15-5-14-27-12-3-4-13-27/h1-2,6-11,16,23-24H,3-5,12-15H2

InChIKey

VVUAGAKEYIWEJO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	444.20302	210.4
[M+Na]+	466.18496	216.8
[M-H]-	442.18846	214.3
[M+NH4]+	461.22956	217.6
[M+K]+	482.15890	202.2
[M+H-H2O]+	426.19300	196.4
[M+HCOO]-	488.19394	220.8
[M+CH3COO]-	502.20959	233.7
[M+Na-2H]-	464.17041	208.3
[M]+	443.19519	201.1
[M]-	443.19629	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.20302

210.4

[M+Na]+

466.18496

216.8

[M-H]-

442.18846

214.3

[M+NH4]+

461.22956

217.6

[M+K]+

482.15890

202.2

[M+H-H2O]+

426.19300

196.4

[M+HCOO]-

488.19394

220.8

[M+CH3COO]-

502.20959

233.7

[M+Na-2H]-

464.17041

208.3

[M]+

443.19519

201.1

[M]-

443.19629

201.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl14403261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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