PubChemLite - 2-me-tcn (C14H18N6O4)

Structural Information

Molecular Formula

SMILES

CC1=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/C14H18N6O4/c1-5-16-12-8-6(11(15)18-19(12)2)3-20(13(8)17-5)14-10(23)9(22)7(4-21)24-14/h3,7,9-10,14,21-23H,4H2,1-2H3,(H2,15,18)/t7-,9-,10-,14-/m1/s1

InChIKey

QQMOENQJYQCAAS-AKAIJSEGSA-N

Compound name

(2R,3R,4S,5R)-2-(5-amino-7,10-dimethyl-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]+	335.14623	181.3
[M+Na]+	357.12817	192.5
[M-H]-	333.13167	181.6
[M+NH4]+	352.17277	191.3
[M+K]+	373.10211	188.1
[M+H-H2O]+	317.13621	173.6
[M+HCOO]-	379.13715	192.7
[M+CH3COO]-	393.15280	190.4
[M+Na-2H]-	355.11362	180.4
[M]+	334.13840	183.9
[M]-	334.13950	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.14623

181.3

[M+Na]+

357.12817

192.5

[M-H]-

333.13167

181.6

[M+NH4]+

352.17277

191.3

[M+K]+

373.10211

188.1

[M+H-H2O]+

317.13621

173.6

[M+HCOO]-

379.13715

192.7

[M+CH3COO]-

393.15280

190.4

[M+Na-2H]-

355.11362

180.4

[M]+

334.13840

183.9

[M]-

334.13950

183.9

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

2-me-tcn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe