PubChemLite - 2-et-tcn (C15H20N6O4)

Structural Information

Molecular Formula

SMILES

CCC1=NC2=C3C(=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=NN(C3=N1)C)N

InChI

InChI=1S/C15H20N6O4/c1-3-8-17-13-9-6(12(16)19-20(13)2)4-21(14(9)18-8)15-11(24)10(23)7(5-22)25-15/h4,7,10-11,15,22-24H,3,5H2,1-2H3,(H2,16,19)/t7-,10-,11-,15-/m1/s1

InChIKey

QFEABBZPGNUSLC-YPKZDWGUSA-N

Compound name

(2R,3R,4S,5R)-2-(5-amino-10-ethyl-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]+	349.16188	185.5
[M+Na]+	371.14382	196.2
[M-H]-	347.14732	185.6
[M+NH4]+	366.18842	195.0
[M+K]+	387.11776	191.7
[M+H-H2O]+	331.15186	177.6
[M+HCOO]-	393.15280	196.6
[M+CH3COO]-	407.16845	194.2
[M+Na-2H]-	369.12927	184.1
[M]+	348.15405	188.4
[M]-	348.15515	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16188

185.5

[M+Na]+

371.14382

196.2

[M-H]-

347.14732

185.6

[M+NH4]+

366.18842

195.0

[M+K]+

387.11776

191.7

[M+H-H2O]+

331.15186

177.6

[M+HCOO]-

393.15280

196.6

[M+CH3COO]-

407.16845

194.2

[M+Na-2H]-

369.12927

184.1

[M]+

348.15405

188.4

[M]-

348.15515

188.4

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

2-et-tcn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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