PubChemLite - 5'-o-[n-(l-asparaginyl)sulfamoyl]adenosine (C14H20N8O8S)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)N)N)O)O)N

InChI

InChI=1S/C14H20N8O8S/c15-5(1-7(16)23)13(26)21-31(27,28)29-2-6-9(24)10(25)14(30-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-6,9-10,14,24-25H,1-2,15H2,(H2,16,23)(H,21,26)(H2,17,18,19)/t5-,6+,9+,10+,14+/m0/s1

InChIKey

MOAVDHSPHZUJSX-UFIIOMENSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2,4-diamino-4-oxobutanoyl]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]+	461.11978	194.2
[M+Na]+	483.10172	198.4
[M-H]-	459.10522	195.6
[M+NH4]+	478.14632	197.5
[M+K]+	499.07566	198.4
[M+H-H2O]+	443.10976	187.4
[M+HCOO]-	505.11070	204.3
[M+CH3COO]-	519.12635	235.7
[M+Na-2H]-	481.08717	215.5
[M]+	460.11195	226.4
[M]-	460.11305	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.11978

194.2

[M+Na]+

483.10172

198.4

[M-H]-

459.10522

195.6

[M+NH4]+

478.14632

197.5

[M+K]+

499.07566

198.4

[M+H-H2O]+

443.10976

187.4

[M+HCOO]-

505.11070

204.3

[M+CH3COO]-

519.12635

235.7

[M+Na-2H]-

481.08717

215.5

[M]+

460.11195

226.4

[M]-

460.11305

226.4

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

5'-o-[n-(l-asparaginyl)sulfamoyl]adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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