PubChemLite - Dextropropoxyphene (C22H29NO2)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C

InChI

InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1

InChIKey

XLMALTXPSGQGBX-GCJKJVERSA-N

Compound name

[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate

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]+	340.22710	186.1
[M+Na]+	362.20904	188.5
[M-H]-	338.21254	192.7
[M+NH4]+	357.25364	199.2
[M+K]+	378.18298	186.2
[M+H-H2O]+	322.21708	177.1
[M+HCOO]-	384.21802	206.3
[M+CH3COO]-	398.23367	218.8
[M+Na-2H]-	360.19449	187.8
[M]+	339.21927	188.8
[M]-	339.22037	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.22710

186.1

[M+Na]+

362.20904

188.5

[M-H]-

338.21254

192.7

[M+NH4]+

357.25364

199.2

[M+K]+

378.18298

186.2

[M+H-H2O]+

322.21708

177.1

[M+HCOO]-

384.21802

206.3

[M+CH3COO]-

398.23367

218.8

[M+Na-2H]-

360.19449

187.8

[M]+

339.21927

188.8

[M]-

339.22037

188.8

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

Dextropropoxyphene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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