6-methylthiosine-5'-monophosphate (C11H15N4O8PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H15N4O8PS/c1-25-9-5-8(13-11(18)14-9)15(3-12-5)10-7(17)6(16)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,16-17H,2H2,1H3,(H,13,14,18)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

InChIKey

AIAQZBDDIRJHLD-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylsulfanyl-2-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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]+	395.042096	180.9
[M+Na]+	417.024038	189.0
[M-H]-	393.027544	178.7
[M+NH4]+	412.068643	187.9
[M+K]+	432.997978	187.4
[M+H-H2O]+	377.032080	173.4
[M+HCOO]-	439.033021	193.0
[M+CH3COO]-	453.048671	206.5
[M+Na-2H]-	415.009486	178.2
[M]+	394.03427142	185.5
[M]-	394.03536858	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.042096

180.9

[M+Na]+

417.024038

189.0

[M-H]-

393.027544

178.7

[M+NH4]+

412.068643

187.9

[M+K]+

432.997978

187.4

[M+H-H2O]+

377.032080

173.4

[M+HCOO]-

439.033021

193.0

[M+CH3COO]-

453.048671

206.5

[M+Na-2H]-

415.009486

178.2

[M]+

394.03427142

185.5

[M]-

394.03536858

185.5

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

6-methylthiosine-5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe