6-s-methyl-6-thio-itp (C11H17N4O13P3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C11H17N4O13P3S/c1-32-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(26-11)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1

InChIKey

VQCHMLWEYVTXPW-IOSLPCCCSA-N

Compound name

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	538.979876	203.2
[M+Na]+	560.961818	210.7
[M-H]-	536.965324	198.6
[M+NH4]+	556.006423	203.7
[M+K]+	576.935758	204.1
[M+H-H2O]+	520.969860	189.7
[M+HCOO]-	582.970801	206.4
[M+CH3COO]-	596.986451	230.0
[M+Na-2H]-	558.947266	193.7
[M]+	537.97205142	196.1
[M]-	537.97314858	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.979876

203.2

[M+Na]+

560.961818

210.7

[M-H]-

536.965324

198.6

[M+NH4]+

556.006423

203.7

[M+K]+

576.935758

204.1

[M+H-H2O]+

520.969860

189.7

[M+HCOO]-

582.970801

206.4

[M+CH3COO]-

596.986451

230.0

[M+Na-2H]-

558.947266

193.7

[M]+

537.97205142

196.1

[M]-

537.97314858

196.1

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

6-s-methyl-6-thio-itp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe