PubChemLite - 5'-o-(l-threonylsulfamoyl)adenosine (C14H21N7O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,9-,10-,14-/m1/s1

InChIKey

UPVAPSGKXAAHBG-CKTDUXNWSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]sulfamate

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]+	448.12450	192.9
[M+Na]+	470.10644	197.5
[M-H]-	446.10994	193.5
[M+NH4]+	465.15104	196.8
[M+K]+	486.08038	197.4
[M+H-H2O]+	430.11448	186.7
[M+HCOO]-	492.11542	201.0
[M+CH3COO]-	506.13107	229.0
[M+Na-2H]-	468.09189	192.9
[M]+	447.11667	195.5
[M]-	447.11777	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.12450

192.9

[M+Na]+

470.10644

197.5

[M-H]-

446.10994

193.5

[M+NH4]+

465.15104

196.8

[M+K]+

486.08038

197.4

[M+H-H2O]+

430.11448

186.7

[M+HCOO]-

492.11542

201.0

[M+CH3COO]-

506.13107

229.0

[M+Na-2H]-

468.09189

192.9

[M]+

447.11667

195.5

[M]-

447.11777

195.5

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

5'-o-(l-threonylsulfamoyl)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe