PubChemLite - 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine (C17H27N7O4)

Structural Information

Molecular Formula

SMILES

CN(CCCCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=NC3=C(N=CN=C32)N)C=C)O)O

InChI

InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1

InChIKey

XUKYGMIDWKBMIW-IWCJZZDYSA-N

Compound name

(2R,3R,4S,5R)-2-(6-amino-8-ethenylpurin-9-yl)-5-[[4-aminooxybutyl(methyl)amino]methyl]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]+	394.21974	192.9
[M+Na]+	416.20168	199.6
[M-H]-	392.20518	195.4
[M+NH4]+	411.24628	200.6
[M+K]+	432.17562	196.7
[M+H-H2O]+	376.20972	183.4
[M+HCOO]-	438.21066	210.1
[M+CH3COO]-	452.22631	228.5
[M+Na-2H]-	414.18713	191.2
[M]+	393.21191	195.6
[M]-	393.21301	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.21974

192.9

[M+Na]+

416.20168

199.6

[M-H]-

392.20518

195.4

[M+NH4]+

411.24628

200.6

[M+K]+

432.17562

196.7

[M+H-H2O]+

376.20972

183.4

[M+HCOO]-

438.21066

210.1

[M+CH3COO]-

452.22631

228.5

[M+Na-2H]-

414.18713

191.2

[M]+

393.21191

195.6

[M]-

393.21301

195.6

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

5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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