Levomethadyl acetate (C23H31NO2)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C

InChI

InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1

InChIKey

XBMIVRRWGCYBTQ-AVRDEDQJSA-N

Compound name

[(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate

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]+	354.242746	190.0
[M+Na]+	376.224688	191.7
[M-H]-	352.228194	196.6
[M+NH4]+	371.269293	202.5
[M+K]+	392.198628	189.8
[M+H-H2O]+	336.232730	181.1
[M+HCOO]-	398.233671	208.9
[M+CH3COO]-	412.249321	222.6
[M+Na-2H]-	374.210136	190.1
[M]+	353.23492142	192.5
[M]-	353.23601858	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.242746

190.0

[M+Na]+

376.224688

191.7

[M-H]-

352.228194

196.6

[M+NH4]+

371.269293

202.5

[M+K]+

392.198628

189.8

[M+H-H2O]+

336.232730

181.1

[M+HCOO]-

398.233671

208.9

[M+CH3COO]-

412.249321

222.6

[M+Na-2H]-

374.210136

190.1

[M]+

353.23492142

192.5

[M]-

353.23601858

192.5

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

Levomethadyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe