PubChemLite - Sate ddi (C18H25N4O8PS2)

Structural Information

Molecular Formula

SMILES

CC(=O)SCCOP(=O)(OCCSC(=O)C)OC[C@@H]1CC[C@@H](O1)N2C=NC3=C2N=CNC3=O

InChI

InChI=1S/C18H25N4O8PS2/c1-12(23)32-7-5-27-31(26,28-6-8-33-13(2)24)29-9-14-3-4-15(30-14)22-11-21-16-17(22)19-10-20-18(16)25/h10-11,14-15H,3-9H2,1-2H3,(H,19,20,25)/t14-,15+/m0/s1

InChIKey

BSFCQDQSGVJWEI-LSDHHAIUSA-N

Compound name

S-[2-[2-acetylsulfanylethoxy-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate

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]+	521.09242	207.9
[M+Na]+	543.07436	212.5
[M-H]-	519.07786	208.8
[M+NH4]+	538.11896	212.2
[M+K]+	559.04830	211.8
[M+H-H2O]+	503.08240	199.4
[M+HCOO]-	565.08334	218.2
[M+CH3COO]-	579.09899	232.7
[M+Na-2H]-	541.05981	203.8
[M]+	520.08459	218.5
[M]-	520.08569	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.09242

207.9

[M+Na]+

543.07436

212.5

[M-H]-

519.07786

208.8

[M+NH4]+

538.11896

212.2

[M+K]+

559.04830

211.8

[M+H-H2O]+

503.08240

199.4

[M+HCOO]-

565.08334

218.2

[M+CH3COO]-

579.09899

232.7

[M+Na-2H]-

541.05981

203.8

[M]+

520.08459

218.5

[M]-

520.08569

218.5

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

Sate ddi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe