PubChemLite - 5'-o-(l-cysteinylsulfamoyl)adenosine (C13H19N7O7S2)

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](CS)N)O)O)N

InChI

InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

InChIKey

FTSDEWPMACCNGN-YTMOPEAISA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2R)-2-amino-3-sulfanylpropanoyl]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]+	450.08602	192.4
[M+Na]+	472.06796	198.8
[M-H]-	448.07146	193.5
[M+NH4]+	467.11256	197.5
[M+K]+	488.04190	196.3
[M+H-H2O]+	432.07600	187.2
[M+HCOO]-	494.07694	198.2
[M+CH3COO]-	508.09259	228.0
[M+Na-2H]-	470.05341	193.4
[M]+	449.07819	196.5
[M]-	449.07929	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.08602

192.4

[M+Na]+

472.06796

198.8

[M-H]-

448.07146

193.5

[M+NH4]+

467.11256

197.5

[M+K]+

488.04190

196.3

[M+H-H2O]+

432.07600

187.2

[M+HCOO]-

494.07694

198.2

[M+CH3COO]-

508.09259

228.0

[M+Na-2H]-

470.05341

193.4

[M]+

449.07819

196.5

[M]-

449.07929

196.5

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

5'-o-(l-cysteinylsulfamoyl)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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