Benzyldihydrodesoxymorphine-d (C24H27NO2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)O[C@H]3CCC4

InChI

InChI=1S/C24H27NO2/c1-25-13-12-24-18-8-5-9-21(24)27-23-20(26-15-16-6-3-2-4-7-16)11-10-17(22(23)24)14-19(18)25/h2-4,6-7,10-11,18-19,21H,5,8-9,12-15H2,1H3/t18-,19+,21-,24+/m0/s1

InChIKey

RLNXZCRXJHNVQY-FPRSRYDQSA-N

Compound name

(4R,4aR,7aS,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

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]+	362.211476	185.7
[M+Na]+	384.193418	190.0
[M-H]-	360.196924	192.0
[M+NH4]+	379.238023	202.5
[M+K]+	400.167358	184.7
[M+H-H2O]+	344.201460	174.1
[M+HCOO]-	406.202401	194.6
[M+CH3COO]-	420.218051	193.8
[M+Na-2H]-	382.178866	188.0
[M]+	361.20365142	183.5
[M]-	361.20474858	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.211476

185.7

[M+Na]+

384.193418

190.0

[M-H]-

360.196924

192.0

[M+NH4]+

379.238023

202.5

[M+K]+

400.167358

184.7

[M+H-H2O]+

344.201460

174.1

[M+HCOO]-

406.202401

194.6

[M+CH3COO]-

420.218051

193.8

[M+Na-2H]-

382.178866

188.0

[M]+

361.20365142

183.5

[M]-

361.20474858

183.5

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

Benzyldihydrodesoxymorphine-d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe