Chembl410930 (C21H26N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=C(C=CC4=CC=CC=C43)O

InChI

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

InChIKey

GYGWBIPHAOYNEY-HYVNUMGLSA-N

Compound name

N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-2-hydroxynaphthalene-1-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]+	339.206706	180.5
[M+Na]+	361.188648	183.7
[M-H]-	337.192154	184.4
[M+NH4]+	356.233253	193.1
[M+K]+	377.162588	178.0
[M+H-H2O]+	321.196690	171.0
[M+HCOO]-	383.197631	192.2
[M+CH3COO]-	397.213281	188.1
[M+Na-2H]-	359.174096	182.2
[M]+	338.19888142	173.1
[M]-	338.19997858	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.206706

180.5

[M+Na]+

361.188648

183.7

[M-H]-

337.192154

184.4

[M+NH4]+

356.233253

193.1

[M+K]+

377.162588

178.0

[M+H-H2O]+

321.196690

171.0

[M+HCOO]-

383.197631

192.2

[M+CH3COO]-

397.213281

188.1

[M+Na-2H]-

359.174096

182.2

[M]+

338.19888142

173.1

[M]-

338.19997858

173.1

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

Chembl410930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe