PubChemLite - Chlorodihydromorphide (C17H20ClNO2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)Cl

InChI

InChI=1S/C17H20ClNO2/c1-19-7-6-17-10-3-4-11(18)16(17)21-15-13(20)5-2-9(14(15)17)8-12(10)19/h2,5,10-12,16,20H,3-4,6-8H2,1H3/t10-,11-,12+,16-,17-/m0/s1

InChIKey

LPDXKVXGVZJEDR-ZFDIKFDDSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-7-chloro-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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]+	306.12554	169.6
[M+Na]+	328.10748	177.3
[M-H]-	304.11098	172.5
[M+NH4]+	323.15208	190.2
[M+K]+	344.08142	171.7
[M+H-H2O]+	288.11552	162.3
[M+HCOO]-	350.11646	173.7
[M+CH3COO]-	364.13211	179.3
[M+Na-2H]-	326.09293	172.6
[M]+	305.11771	169.0
[M]-	305.11881	169.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

306.12554

169.6

[M+Na]+

328.10748

177.3

[M-H]-

304.11098

172.5

[M+NH4]+

323.15208

190.2

[M+K]+

344.08142

171.7

[M+H-H2O]+

288.11552

162.3

[M+HCOO]-

350.11646

173.7

[M+CH3COO]-

364.13211

179.3

[M+Na-2H]-

326.09293

172.6

[M]+

305.11771

169.0

[M]-

305.11881

169.0

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

Chlorodihydromorphide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe