PubChemLite - 5'-o-(l-prolylsulfamoyl)adenosine (C15H21N7O7S)

Structural Information

Molecular Formula

SMILES

C1C[C@H](NC1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O

InChI

InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8+,10+,11+,15+/m0/s1

InChIKey

LKVJEMXWEODCAY-JVEUSOJLSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]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]+	444.12958	192.1
[M+Na]+	466.11152	197.8
[M-H]-	442.11502	195.5
[M+NH4]+	461.15612	197.4
[M+K]+	482.08546	196.4
[M+H-H2O]+	426.11956	186.6
[M+HCOO]-	488.12050	200.0
[M+CH3COO]-	502.13615	222.1
[M+Na-2H]-	464.09697	190.5
[M]+	443.12175	193.3
[M]-	443.12285	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.12958

192.1

[M+Na]+

466.11152

197.8

[M-H]-

442.11502

195.5

[M+NH4]+

461.15612

197.4

[M+K]+

482.08546

196.4

[M+H-H2O]+

426.11956

186.6

[M+HCOO]-

488.12050

200.0

[M+CH3COO]-

502.13615

222.1

[M+Na-2H]-

464.09697

190.5

[M]+

443.12175

193.3

[M]-

443.12285

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-(l-prolylsulfamoyl)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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