PubChemLite - Schembl17613050 (C17H25N2O9PS2)

Structural Information

Molecular Formula

SMILES

CC(=O)SCCOP(=O)(OCCSC(=O)C)OC[C@@H]1CC[C@@H](O1)N2C=CC(=O)NC2=O

InChI

InChI=1S/C17H25N2O9PS2/c1-12(20)30-9-7-25-29(24,26-8-10-31-13(2)21)27-11-14-3-4-16(28-14)19-6-5-15(22)18-17(19)23/h5-6,14,16H,3-4,7-11H2,1-2H3,(H,18,22,23)/t14-,16+/m0/s1

InChIKey

PIVYDOWNVLGEEG-GOEBONIOSA-N

Compound name

S-[2-[2-acetylsulfanylethoxy-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-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]+	497.08118	202.5
[M+Na]+	519.06312	205.4
[M-H]-	495.06662	203.7
[M+NH4]+	514.10772	207.2
[M+K]+	535.03706	204.0
[M+H-H2O]+	479.07116	192.8
[M+HCOO]-	541.07210	213.8
[M+CH3COO]-	555.08775	228.7
[M+Na-2H]-	517.04857	198.3
[M]+	496.07335	211.7
[M]-	496.07445	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.08118

202.5

[M+Na]+

519.06312

205.4

[M-H]-

495.06662

203.7

[M+NH4]+

514.10772

207.2

[M+K]+

535.03706

204.0

[M+H-H2O]+

479.07116

192.8

[M+HCOO]-

541.07210

213.8

[M+CH3COO]-

555.08775

228.7

[M+Na-2H]-

517.04857

198.3

[M]+

496.07335

211.7

[M]-

496.07445

211.7

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

Schembl17613050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe