Pentamorphone (C22H28N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCN[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)O)O3)C

InChI

InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1

InChIKey

NRPCWSUJMWEFOK-KDXIVRHGSA-N

Compound name

(4R,4aS,7aR,12bR)-9-hydroxy-3-methyl-4a-(pentylamino)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-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]+	369.217276	186.8
[M+Na]+	391.199218	192.8
[M-H]-	367.202724	189.4
[M+NH4]+	386.243823	205.4
[M+K]+	407.173158	187.8
[M+H-H2O]+	351.207260	177.8
[M+HCOO]-	413.208201	196.3
[M+CH3COO]-	427.223851	195.1
[M+Na-2H]-	389.184666	191.1
[M]+	368.20945142	187.8
[M]-	368.21054858	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.217276

186.8

[M+Na]+

391.199218

192.8

[M-H]-

367.202724

189.4

[M+NH4]+

386.243823

205.4

[M+K]+

407.173158

187.8

[M+H-H2O]+

351.207260

177.8

[M+HCOO]-

413.208201

196.3

[M+CH3COO]-

427.223851

195.1

[M+Na-2H]-

389.184666

191.1

[M]+

368.20945142

187.8

[M]-

368.21054858

187.8

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

Pentamorphone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe