PubChemLite - N-methylmorphine ion (C18H22NO3)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O)C

InChI

InChI=1S/C18H21NO3/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,21H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1

InChIKey

UJSDOZFJXZOOGN-XSSYPUMDSA-O

Compound name

(4R,4aR,7S,7aR,12bS)-3,3-dimethyl-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]+	301.16725	166.0
[M+Na]+	323.14919	180.3
[M+NH4]+	318.19379	179.9
[M+K]+	339.12313	172.0
[M-H]-	299.15269	171.0
[M+Na-2H]-	321.13464	169.5
[M]+	300.15942	170.2
[M]-	300.16052	170.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.16725

166.0

[M+Na]+

323.14919

180.3

[M+NH4]+

318.19379

179.9

[M+K]+

339.12313

172.0

[M-H]-

299.15269

171.0

[M+Na-2H]-

321.13464

169.5

[M]+

300.15942

170.2

[M]-

300.16052

170.2

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

N-methylmorphine ion

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe