PubChemLite - Methylsamidorphan (C22H29N2O4)

Structural Information

Molecular Formula

SMILES

C[N@@+]1(CC[C@]23CC(=O)CC[C@]2([C@H]1CC4=C3C(=C(C=C4)C(=O)N)O)O)CC5CC5

InChI

InChI=1S/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/t17-,21-,22-,24-/m1/s1

InChIKey

ATCVVCBJNHXIEX-ZAHKBLQYSA-O

Compound name

(1R,9R,10S,17R)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

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]+	386.22002	186.1
[M+Na]+	408.20196	192.5
[M-H]-	384.20546	190.2
[M+NH4]+	403.24656	197.8
[M+K]+	424.17590	183.0
[M+H-H2O]+	368.21000	181.9
[M+HCOO]-	430.21094	192.1
[M+CH3COO]-	444.22659	215.0
[M+Na-2H]-	406.18741	191.1
[M]+	385.21219	181.7
[M]-	385.21329	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.22002

186.1

[M+Na]+

408.20196

192.5

[M-H]-

384.20546

190.2

[M+NH4]+

403.24656

197.8

[M+K]+

424.17590

183.0

[M+H-H2O]+

368.21000

181.9

[M+HCOO]-

430.21094

192.1

[M+CH3COO]-

444.22659

215.0

[M+Na-2H]-

406.18741

191.1

[M]+

385.21219

181.7

[M]-

385.21329

181.7

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

Methylsamidorphan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe