PubChemLite - N-methylnalorphine (C20H24NO3)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4[C@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC=C

InChI

InChI=1S/C20H23NO3/c1-3-9-21(2)10-8-20-13-5-7-16(23)19(20)24-18-15(22)6-4-12(17(18)20)11-14(13)21/h3-7,13-14,16,19,23H,1,8-11H2,2H3/p+1/t13?,14-,16+,19+,20+,21?/m1/s1

InChIKey

HJDWPCLBBHHTIG-NNJWZEOZSA-O

Compound name

(4R,7S,7aR,12bS)-3-methyl-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-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]+	327.18291	175.7
[M+Na]+	349.16485	182.6
[M-H]-	325.16835	177.8
[M+NH4]+	344.20945	195.6
[M+K]+	365.13879	171.4
[M+H-H2O]+	309.17289	170.1
[M+HCOO]-	371.17383	182.9
[M+CH3COO]-	385.18948	202.3
[M+Na-2H]-	347.15030	182.1
[M]+	326.17508	173.2
[M]-	326.17618	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.18291

175.7

[M+Na]+

349.16485

182.6

[M-H]-

325.16835

177.8

[M+NH4]+

344.20945

195.6

[M+K]+

365.13879

171.4

[M+H-H2O]+

309.17289

170.1

[M+HCOO]-

371.17383

182.9

[M+CH3COO]-

385.18948

202.3

[M+Na-2H]-

347.15030

182.1

[M]+

326.17508

173.2

[M]-

326.17618

173.2

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

N-methylnalorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe