PubChemLite - Sate dda (C18H26N5O7PS2)

Structural Information

Molecular Formula

SMILES

CC(=O)SCCOP(=O)(OCCSC(=O)C)OC[C@@H]1CC[C@@H](O1)N2C=NC3=C(N=CN=C32)N

InChI

InChI=1S/C18H26N5O7PS2/c1-12(24)32-7-5-27-31(26,28-6-8-33-13(2)25)29-9-14-3-4-15(30-14)23-11-22-16-17(19)20-10-21-18(16)23/h10-11,14-15H,3-9H2,1-2H3,(H2,19,20,21)/t14-,15+/m0/s1

InChIKey

HEXCDKNCPCOTNK-LSDHHAIUSA-N

Compound name

S-[2-[2-acetylsulfanylethoxy-[[(2S,5R)-5-(6-aminopurin-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]+	520.10842	208.1
[M+Na]+	542.09036	212.4
[M-H]-	518.09386	209.8
[M+NH4]+	537.13496	212.8
[M+K]+	558.06430	211.9
[M+H-H2O]+	502.09840	199.0
[M+HCOO]-	564.09934	219.9
[M+CH3COO]-	578.11499	237.9
[M+Na-2H]-	540.07581	204.3
[M]+	519.10059	218.2
[M]-	519.10169	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.10842

208.1

[M+Na]+

542.09036

212.4

[M-H]-

518.09386

209.8

[M+NH4]+

537.13496

212.8

[M+K]+

558.06430

211.9

[M+H-H2O]+

502.09840

199.0

[M+HCOO]-

564.09934

219.9

[M+CH3COO]-

578.11499

237.9

[M+Na-2H]-

540.07581

204.3

[M]+

519.10059

218.2

[M]-

519.10169

218.2

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

Sate dda

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe