PubChemLite - Bromocodeine (C17H18BrNO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C(C=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)Br

InChI

InChI=1S/C17H18BrNO3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(21)7-10(18)8(14(15)17)6-11(9)19/h2-3,7,9,11-12,16,20-21H,4-6H2,1H3/t9-,11+,12-,16-,17-/m0/s1

InChIKey

DWDDALBPKRAHTN-GLWLLPOHSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-11-bromo-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

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]+	364.05428	180.4
[M+Na]+	386.03622	190.5
[M-H]-	362.03972	185.2
[M+NH4]+	381.08082	200.6
[M+K]+	402.01016	179.6
[M+H-H2O]+	346.04426	179.6
[M+HCOO]-	408.04520	187.2
[M+CH3COO]-	422.06085	191.3
[M+Na-2H]-	384.02167	184.5
[M]+	363.04645	197.7
[M]-	363.04755	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.05428

180.4

[M+Na]+

386.03622

190.5

[M-H]-

362.03972

185.2

[M+NH4]+

381.08082

200.6

[M+K]+

402.01016

179.6

[M+H-H2O]+

346.04426

179.6

[M+HCOO]-

408.04520

187.2

[M+CH3COO]-

422.06085

191.3

[M+Na-2H]-

384.02167

184.5

[M]+

363.04645

197.7

[M]-

363.04755

197.7

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

Bromocodeine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe