PubChemLite - Salicyl-amsn (4) (C17H19N7O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O

InChI

InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-3-1-2-4-9(8)25/h1-4,6-7,10,12-13,17,22,25-27H,5H2,(H,23,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1

InChIKey

CHPCUEVDLWQUFT-CNEMSGBDSA-N

Compound name

N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide

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]+	466.11394	198.4
[M+Na]+	488.09588	205.1
[M-H]-	464.09938	203.0
[M+NH4]+	483.14048	201.9
[M+K]+	504.06982	202.2
[M+H-H2O]+	448.10392	191.4
[M+HCOO]-	510.10486	209.4
[M+CH3COO]-	524.12051	231.4
[M+Na-2H]-	486.08133	200.9
[M]+	465.10611	201.0
[M]-	465.10721	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.11394

198.4

[M+Na]+

488.09588

205.1

[M-H]-

464.09938

203.0

[M+NH4]+

483.14048

201.9

[M+K]+

504.06982

202.2

[M+H-H2O]+

448.10392

191.4

[M+HCOO]-

510.10486

209.4

[M+CH3COO]-

524.12051

231.4

[M+Na-2H]-

486.08133

200.9

[M]+

465.10611

201.0

[M]-

465.10721

201.0

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

Salicyl-amsn (4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe