PubChemLite - Chembl117360 (C14H18N6O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N

InChI

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

InChIKey

VXGFJHBTIJTZON-AKAIJSEGSA-N

Compound name

(2R,3R,4S,5R)-2-(5-amino-7-ethyl-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	179.1
[M+Na]+	357.12817	189.5
[M-H]-	333.13167	179.1
[M+NH4]+	352.17277	188.9
[M+K]+	373.10211	185.2
[M+H-H2O]+	317.13621	171.1
[M+HCOO]-	379.13715	190.6
[M+CH3COO]-	393.15280	188.0
[M+Na-2H]-	355.11362	179.1
[M]+	334.13840	181.3
[M]-	334.13950	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.14623

179.1

[M+Na]+

357.12817

189.5

[M-H]-

333.13167

179.1

[M+NH4]+

352.17277

188.9

[M+K]+

373.10211

185.2

[M+H-H2O]+

317.13621

171.1

[M+HCOO]-

379.13715

190.6

[M+CH3COO]-

393.15280

188.0

[M+Na-2H]-

355.11362

179.1

[M]+

334.13840

181.3

[M]-

334.13950

181.3

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

Chembl117360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe