PubChemLite - Chembl65829 (C21H26N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=CC4=CC=CC=C4C=C3O

InChI

InChI=1S/C21H26N2O2/c1-14-5-4-8-18-13-17(9-10-23(14)18)22-21(25)19-11-15-6-2-3-7-16(15)12-20(19)24/h2-3,6-7,11-12,14,17-18,24H,4-5,8-10,13H2,1H3,(H,22,25)/t14-,17+,18-/m1/s1

InChIKey

CBCHIGRRMUUFIK-FHLIZLRMSA-N

Compound name

N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxynaphthalene-2-carboxamide

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]+	339.20671	180.5
[M+Na]+	361.18865	183.7
[M-H]-	337.19215	184.4
[M+NH4]+	356.23325	193.1
[M+K]+	377.16259	178.0
[M+H-H2O]+	321.19669	171.0
[M+HCOO]-	383.19763	192.2
[M+CH3COO]-	397.21328	188.1
[M+Na-2H]-	359.17410	182.2
[M]+	338.19888	173.1
[M]-	338.19998	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.20671

180.5

[M+Na]+

361.18865

183.7

[M-H]-

337.19215

184.4

[M+NH4]+

356.23325

193.1

[M+K]+

377.16259

178.0

[M+H-H2O]+

321.19669

171.0

[M+HCOO]-

383.19763

192.2

[M+CH3COO]-

397.21328

188.1

[M+Na-2H]-

359.17410

182.2

[M]+

338.19888

173.1

[M]-

338.19998

173.1

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

Chembl65829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe