PubChemLite - 34020-33-2 (C11H16N5O7PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H16N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

InChIKey

QJRQZGPABIMRAZ-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-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]+	394.05808	181.4
[M+Na]+	416.04002	189.1
[M-H]-	392.04352	179.9
[M+NH4]+	411.08462	188.6
[M+K]+	432.01396	187.7
[M+H-H2O]+	376.04806	173.3
[M+HCOO]-	438.04900	195.0
[M+CH3COO]-	452.06465	211.7
[M+Na-2H]-	414.02547	178.8
[M]+	393.05025	185.4
[M]-	393.05135	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.05808

181.4

[M+Na]+

416.04002

189.1

[M-H]-

392.04352

179.9

[M+NH4]+

411.08462

188.6

[M+K]+

432.01396

187.7

[M+H-H2O]+

376.04806

173.3

[M+HCOO]-

438.04900

195.0

[M+CH3COO]-

452.06465

211.7

[M+Na-2H]-

414.02547

178.8

[M]+

393.05025

185.4

[M]-

393.05135

185.4

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

34020-33-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe