PubChemLite - 2-cl-tcn (C13H15ClN6O4)

Structural Information

Molecular Formula

SMILES

CN1C2=NC(=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N)Cl

InChI

InChI=1S/C13H15ClN6O4/c1-19-10-6-4(9(15)18-19)2-20(11(6)17-13(14)16-10)12-8(23)7(22)5(3-21)24-12/h2,5,7-8,12,21-23H,3H2,1H3,(H2,15,18)/t5-,7-,8-,12-/m1/s1

InChIKey

VZUDKJOVGHUZMR-JTFADIMSSA-N

Compound name

(2R,3R,4S,5R)-2-(5-amino-10-chloro-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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]+	355.09160	182.2
[M+Na]+	377.07354	194.4
[M-H]-	353.07704	182.4
[M+NH4]+	372.11814	192.3
[M+K]+	393.04748	189.3
[M+H-H2O]+	337.08158	174.8
[M+HCOO]-	399.08252	189.4
[M+CH3COO]-	413.09817	191.3
[M+Na-2H]-	375.05899	181.4
[M]+	354.08377	186.3
[M]-	354.08487	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.09160

182.2

[M+Na]+

377.07354

194.4

[M-H]-

353.07704

182.4

[M+NH4]+

372.11814

192.3

[M+K]+

393.04748

189.3

[M+H-H2O]+

337.08158

174.8

[M+HCOO]-

399.08252

189.4

[M+CH3COO]-

413.09817

191.3

[M+Na-2H]-

375.05899

181.4

[M]+

354.08377

186.3

[M]-

354.08487

186.3

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

2-cl-tcn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe