PubChemLite - Minopafant (C46H73N4O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(CC1)C(=O)OC[C@H](COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C3=CC=CC=C3OC)OC

InChI

InChI=1S/C46H72N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3/p+1/t40-/m1/s1

InChIKey

HGOAIWZFTWACBD-RRHRGVEJSA-O

Compound name

[(2R)-3-[(1-ethylpyridin-1-ium-2-yl)methyl-(2-methoxybenzoyl)carbamoyl]oxy-2-methoxypropyl] 4-(octadecylcarbamoyloxy)piperidine-1-carboxylate

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]+	826.54508	279.0
[M+Na]+	848.52702	293.7
[M-H]-	824.53052	282.0
[M+NH4]+	843.57162	294.0
[M+K]+	864.50096	284.2
[M+H-H2O]+	808.53506	282.3
[M+HCOO]-	870.53600	292.2
[M+CH3COO]-	884.55165	298.2
[M+Na-2H]-	846.51247	266.1
[M]+	825.53725	276.8
[M]-	825.53835	276.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

826.54508

279.0

[M+Na]+

848.52702

293.7

[M-H]-

824.53052

282.0

[M+NH4]+

843.57162

294.0

[M+K]+

864.50096

284.2

[M+H-H2O]+

808.53506

282.3

[M+HCOO]-

870.53600

292.2

[M+CH3COO]-

884.55165

298.2

[M+Na-2H]-

846.51247

266.1

[M]+

825.53725

276.8

[M]-

825.53835

276.8

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

Minopafant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe