PubChemLite - Niravoline (C22H25N3O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1[C@H](CC2=CC=CC=C12)N3CCCC3)C(=O)CC4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O3/c1-23(21(26)14-16-7-6-9-18(13-16)25(27)28)22-19-10-3-2-8-17(19)15-20(22)24-11-4-5-12-24/h2-3,6-10,13,20,22H,4-5,11-12,14-15H2,1H3/t20-,22-/m0/s1

InChIKey

ZSDAQBWGAOKTSI-UNMCSNQZSA-N

Compound name

N-methyl-2-(3-nitrophenyl)-N-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]acetamide

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]+	380.19688	191.8
[M+Na]+	402.17882	193.4
[M-H]-	378.18232	201.6
[M+NH4]+	397.22342	205.1
[M+K]+	418.15276	185.9
[M+H-H2O]+	362.18686	186.9
[M+HCOO]-	424.18780	212.1
[M+CH3COO]-	438.20345	217.4
[M+Na-2H]-	400.16427	191.2
[M]+	379.18905	187.7
[M]-	379.19015	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.19688

191.8

[M+Na]+

402.17882

193.4

[M-H]-

378.18232

201.6

[M+NH4]+

397.22342

205.1

[M+K]+

418.15276

185.9

[M+H-H2O]+

362.18686

186.9

[M+HCOO]-

424.18780

212.1

[M+CH3COO]-

438.20345

217.4

[M+Na-2H]-

400.16427

191.2

[M]+

379.18905

187.7

[M]-

379.19015

187.7

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

Niravoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe