PubChemLite - Schembl14403139 (C24H23N5O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCN2C3C=C(C(=O)N(C3C4=CC=CC=C42)C5=CC=C(C=C5)[N+](=O)[O-])C#N

InChI

InChI=1S/C24H23N5O3/c25-16-17-15-22-23(28(24(17)30)18-7-9-19(10-8-18)29(31)32)20-5-1-2-6-21(20)27(22)14-13-26-11-3-4-12-26/h1-2,5-10,15,22-23H,3-4,11-14H2

InChIKey

KYQSSLVGCVCMDF-UHFFFAOYSA-N

Compound name

1-(4-nitrophenyl)-2-oxo-5-(2-pyrrolidin-1-ylethyl)-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]+	430.18736	206.7
[M+Na]+	452.16930	213.4
[M-H]-	428.17280	210.7
[M+NH4]+	447.21390	214.3
[M+K]+	468.14324	199.1
[M+H-H2O]+	412.17734	192.8
[M+HCOO]-	474.17828	217.3
[M+CH3COO]-	488.19393	231.2
[M+Na-2H]-	450.15475	204.9
[M]+	429.17953	197.1
[M]-	429.18063	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.18736

206.7

[M+Na]+

452.16930

213.4

[M-H]-

428.17280

210.7

[M+NH4]+

447.21390

214.3

[M+K]+

468.14324

199.1

[M+H-H2O]+

412.17734

192.8

[M+HCOO]-

474.17828

217.3

[M+CH3COO]-

488.19393

231.2

[M+Na-2H]-

450.15475

204.9

[M]+

429.17953

197.1

[M]-

429.18063

197.1

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

Schembl14403139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe