PubChemLite - Bis-(stbute)-acvmp (C22H36N5O8PS2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)SCCOP(=O)(OCCOCN1C=NC2=C1N=C(NC2=O)N)OCCSC(=O)C(C)(C)C

InChI

InChI=1S/C22H36N5O8PS2/c1-21(2,3)18(29)37-11-9-34-36(31,35-10-12-38-19(30)22(4,5)6)33-8-7-32-14-27-13-24-15-16(27)25-20(23)26-17(15)28/h13H,7-12,14H2,1-6H3,(H3,23,25,26,28)

InChIKey

PLNMKXSFFJDPTC-UHFFFAOYSA-N

Compound name

S-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

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]+	594.18158	233.5
[M+Na]+	616.16352	235.3
[M-H]-	592.16702	229.3
[M+NH4]+	611.20812	233.9
[M+K]+	632.13746	233.1
[M+H-H2O]+	576.17156	223.9
[M+HCOO]-	638.17250	240.5
[M+CH3COO]-	652.18815	250.6
[M+Na-2H]-	614.14897	233.7
[M]+	593.17375	245.5
[M]-	593.17485	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.18158

233.5

[M+Na]+

616.16352

235.3

[M-H]-

592.16702

229.3

[M+NH4]+

611.20812

233.9

[M+K]+

632.13746

233.1

[M+H-H2O]+

576.17156

223.9

[M+HCOO]-

638.17250

240.5

[M+CH3COO]-

652.18815

250.6

[M+Na-2H]-

614.14897

233.7

[M]+

593.17375

245.5

[M]-

593.17485

245.5

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

Bis-(stbute)-acvmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe