PubChemLite - Methylnaltrexone (C21H26NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6

InChI

InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1

InChIKey

JVLBPIPGETUEET-GAAHOAFPSA-O

Compound name

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

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]+	357.19348	180.0
[M+Na]+	379.17542	194.7
[M+NH4]+	374.22002	194.9
[M+K]+	395.14936	186.2
[M-H]-	355.17892	192.9
[M+Na-2H]-	377.16087	187.0
[M]+	356.18565	187.9
[M]-	356.18675	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.19348

180.0

[M+Na]+

379.17542

194.7

[M+NH4]+

374.22002

194.9

[M+K]+

395.14936

186.2

[M-H]-

355.17892

192.9

[M+Na-2H]-

377.16087

187.0

[M]+

356.18565

187.9

[M]-

356.18675

187.9

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

Methylnaltrexone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe