PubChemLite - Fosmanogepix (C22H22N4O6P)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)OCC2=CC=C(C=C2)CC3=NOC(=C3)C4=C([N+](=CC=C4)COP(=O)(O)O)N

InChI

InChI=1S/C22H21N4O6P/c23-22-19(4-3-11-26(22)15-31-33(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-11,13,23H,12,14-15H2,(H2,27,28,29)/p+1

InChIKey

JQONJQKKVAHONF-UHFFFAOYSA-O

Compound name

[2-amino-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

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]+	470.13498	210.0
[M+Na]+	492.11692	214.0
[M-H]-	468.12042	216.2
[M+NH4]+	487.16152	211.2
[M+K]+	508.09086	205.4
[M+H-H2O]+	452.12496	197.9
[M+HCOO]-	514.12590	230.6
[M+CH3COO]-	528.14155	223.2
[M+Na-2H]-	490.10237	213.1
[M]+	469.12715	210.8
[M]-	469.12825	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.13498

210.0

[M+Na]+

492.11692

214.0

[M-H]-

468.12042

216.2

[M+NH4]+

487.16152

211.2

[M+K]+

508.09086

205.4

[M+H-H2O]+

452.12496

197.9

[M+HCOO]-

514.12590

230.6

[M+CH3COO]-

528.14155

223.2

[M+Na-2H]-

490.10237

213.1

[M]+

469.12715

210.8

[M]-

469.12825

210.8

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

Fosmanogepix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe