PubChemLite - 5'-o-(l-serylsulfamoyl)adenosine (C13H19N7O8S)

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](CO)N)O)O)N

InChI

InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

InChIKey

HQXFJGONGJPTLZ-YTMOPEAISA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-hydroxypropanoyl]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]+	434.10888	188.6
[M+Na]+	456.09082	194.1
[M-H]-	432.09432	189.1
[M+NH4]+	451.13542	193.1
[M+K]+	472.06476	193.2
[M+H-H2O]+	416.09886	182.2
[M+HCOO]-	478.09980	198.0
[M+CH3COO]-	492.11545	225.1
[M+Na-2H]-	454.07627	189.8
[M]+	433.10105	191.4
[M]-	433.10215	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.10888

188.6

[M+Na]+

456.09082

194.1

[M-H]-

432.09432

189.1

[M+NH4]+

451.13542

193.1

[M+K]+

472.06476

193.2

[M+H-H2O]+

416.09886

182.2

[M+HCOO]-

478.09980

198.0

[M+CH3COO]-

492.11545

225.1

[M+Na-2H]-

454.07627

189.8

[M]+

433.10105

191.4

[M]-

433.10215

191.4

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

5'-o-(l-serylsulfamoyl)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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