PubChemLite - 5'-o-[n-(l-aspartyl)sulfamoyl]adenosine (C14H19N7O9S)

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)O)N)O)O)N

InChI

InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1

InChIKey

KMRBRMHHDAUXAY-UFIIOMENSA-N

Compound name

(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoic acid

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]+	462.10378	194.9
[M+Na]+	484.08572	196.6
[M+NH4]+	479.13032	193.2
[M+K]+	500.05966	203.3
[M-H]-	460.08922	191.3
[M+Na-2H]-	482.07117	191.8
[M]+	461.09595	193.3
[M]-	461.09705	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.10378

194.9

[M+Na]+

484.08572

196.6

[M+NH4]+

479.13032

193.2

[M+K]+

500.05966

203.3

[M-H]-

460.08922

191.3

[M+Na-2H]-

482.07117

191.8

[M]+

461.09595

193.3

[M]-

461.09705

193.3

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-aspartyl)sulfamoyl]adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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