Schembl3622556 (C14H17N5O6)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1([C@H](O[C@H]([C@]1(C(=O)C)O)N2C=NC3=C(N=CN=C32)N)CO)O

InChI

InChI=1S/C14H17N5O6/c1-6(21)13(23)8(3-20)25-12(14(13,24)7(2)22)19-5-18-9-10(15)16-4-17-11(9)19/h4-5,8,12,20,23-24H,3H2,1-2H3,(H2,15,16,17)/t8-,12-,13-,14+/m1/s1

InChIKey

QEUNCPMKPOJTAW-OJICRYGUSA-N

Compound name

1-[(2R,3R,4R,5R)-4-acetyl-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]ethanone

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]+	352.125176	174.0
[M+Na]+	374.107118	183.8
[M-H]-	350.110624	175.2
[M+NH4]+	369.151723	186.5
[M+K]+	390.081058	182.1
[M+H-H2O]+	334.115160	168.1
[M+HCOO]-	396.116101	187.5
[M+CH3COO]-	410.131751	208.2
[M+Na-2H]-	372.092566	175.6
[M]+	351.11735142	176.8
[M]-	351.11844858	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.125176

174.0

[M+Na]+

374.107118

183.8

[M-H]-

350.110624

175.2

[M+NH4]+

369.151723

186.5

[M+K]+

390.081058

182.1

[M+H-H2O]+

334.115160

168.1

[M+HCOO]-

396.116101

187.5

[M+CH3COO]-

410.131751

208.2

[M+Na-2H]-

372.092566

175.6

[M]+

351.11735142

176.8

[M]-

351.11844858

176.8

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

Schembl3622556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe