PubChemLite - Benzamide, 2-hydroxy-5-methyl-n-[2-[(3r,4as,8as)-octahydro-3-methyl-1(2h)-quinolinyl]ethyl]- (C20H30N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2CCCC[C@@H]2N(C1)CCNC(=O)C3=C(C=CC(=C3)C)O

InChI

InChI=1S/C20H30N2O2/c1-14-7-8-19(23)17(12-14)20(24)21-9-10-22-13-15(2)11-16-5-3-4-6-18(16)22/h7-8,12,15-16,18,23H,3-6,9-11,13H2,1-2H3,(H,21,24)/t15-,16+,18+/m1/s1

InChIKey

GYRAOGMYRLQJDK-RYRKJORJSA-N

Compound name

N-[2-[(3R,4aS,8aS)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide

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]+	331.23802	182.4
[M+Na]+	353.21996	184.9
[M-H]-	329.22346	185.4
[M+NH4]+	348.26456	194.8
[M+K]+	369.19390	180.0
[M+H-H2O]+	313.22800	173.5
[M+HCOO]-	375.22894	194.9
[M+CH3COO]-	389.24459	212.9
[M+Na-2H]-	351.20541	181.5
[M]+	330.23019	176.1
[M]-	330.23129	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.23802

182.4

[M+Na]+

353.21996

184.9

[M-H]-

329.22346

185.4

[M+NH4]+

348.26456

194.8

[M+K]+

369.19390

180.0

[M+H-H2O]+

313.22800

173.5

[M+HCOO]-

375.22894

194.9

[M+CH3COO]-

389.24459

212.9

[M+Na-2H]-

351.20541

181.5

[M]+

330.23019

176.1

[M]-

330.23129

176.1

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

Benzamide, 2-hydroxy-5-methyl-n-[2-[(3r,4as,8as)-octahydro-3-methyl-1(2h)-quinolinyl]ethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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