PubChemLite - Bremazocine (C20H29NO2)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCN([C@@H](C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O

InChI

InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1

InChIKey

ZDXGFIXMPOUDFF-XLIONFOSSA-N

Compound name

(1S,9R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

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]+	316.22710	181.8
[M+Na]+	338.20904	190.8
[M-H]-	314.21254	184.9
[M+NH4]+	333.25364	197.6
[M+K]+	354.18298	186.4
[M+H-H2O]+	298.21708	175.5
[M+HCOO]-	360.21802	191.2
[M+CH3COO]-	374.23367	190.6
[M+Na-2H]-	336.19449	186.5
[M]+	315.21927	183.2
[M]-	315.22037	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.22710

181.8

[M+Na]+

338.20904

190.8

[M-H]-

314.21254

184.9

[M+NH4]+

333.25364

197.6

[M+K]+

354.18298

186.4

[M+H-H2O]+

298.21708

175.5

[M+HCOO]-

360.21802

191.2

[M+CH3COO]-

374.23367

190.6

[M+Na-2H]-

336.19449

186.5

[M]+

315.21927

183.2

[M]-

315.22037

183.2

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

Bremazocine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe