PubChemLite - S-[2-[2-[(6-amino-4-oxo-5h-imidazo[4,5-c]pyridin-1-yl)methoxy]ethoxy-(2-pentanoylsulfanylethoxy)phosphoryl]oxyethyl] pentanethioate (C23H37N4O8PS2)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)SCCOP(=O)(OCCOCN1C=NC2=C1C=C(NC2=O)N)OCCSC(=O)CCCC

InChI

InChI=1S/C23H37N4O8PS2/c1-3-5-7-20(28)37-13-11-34-36(31,35-12-14-38-21(29)8-6-4-2)33-10-9-32-17-27-16-25-22-18(27)15-19(24)26-23(22)30/h15-16H,3-14,17H2,1-2H3,(H3,24,26,30)

InChIKey

VFMMWJTUSQNFCL-UHFFFAOYSA-N

Compound name

S-[2-[2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethoxy-(2-pentanoylsulfanylethoxy)phosphoryl]oxyethyl] pentanethioate

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]+	593.18628	228.0
[M+Na]+	615.16822	229.1
[M-H]-	591.17172	223.9
[M+NH4]+	610.21282	229.4
[M+K]+	631.14216	225.2
[M+H-H2O]+	575.17626	216.9
[M+HCOO]-	637.17720	238.8
[M+CH3COO]-	651.19285	251.2
[M+Na-2H]-	613.15367	224.2
[M]+	592.17845	241.6
[M]-	592.17955	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.18628

228.0

[M+Na]+

615.16822

229.1

[M-H]-

591.17172

223.9

[M+NH4]+

610.21282

229.4

[M+K]+

631.14216

225.2

[M+H-H2O]+

575.17626

216.9

[M+HCOO]-

637.17720

238.8

[M+CH3COO]-

651.19285

251.2

[M+Na-2H]-

613.15367

224.2

[M]+

592.17845

241.6

[M]-

592.17955

241.6

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

S-[2-[2-[(6-amino-4-oxo-5h-imidazo[4,5-c]pyridin-1-yl)methoxy]ethoxy-(2-pentanoylsulfanylethoxy)phosphoryl]oxyethyl] pentanethioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe