PubChemLite - Nsc677934 (C18H20N6O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N)CO)O

InChI

InChI=1S/C18H20N6O5/c1-28-10-4-2-3-9(5-10)17(27)23-12-14(26)11(6-25)29-18(12)24-8-22-13-15(19)20-7-21-16(13)24/h2-5,7-8,11-12,14,18,25-26H,6H2,1H3,(H,23,27)(H2,19,20,21)/t11-,12-,14-,18-/m1/s1

InChIKey

ZUKVLQWGVRRKFN-LZDVPDMXSA-N

Compound name

N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide

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]+	401.15678	189.8
[M+Na]+	423.13872	197.5
[M-H]-	399.14222	195.2
[M+NH4]+	418.18332	196.4
[M+K]+	439.11266	194.1
[M+H-H2O]+	383.14676	180.2
[M+HCOO]-	445.14770	206.2
[M+CH3COO]-	459.16335	198.4
[M+Na-2H]-	421.12417	189.7
[M]+	400.14895	191.7
[M]-	400.15005	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.15678

189.8

[M+Na]+

423.13872

197.5

[M-H]-

399.14222

195.2

[M+NH4]+

418.18332

196.4

[M+K]+

439.11266

194.1

[M+H-H2O]+

383.14676

180.2

[M+HCOO]-

445.14770

206.2

[M+CH3COO]-

459.16335

198.4

[M+Na-2H]-

421.12417

189.7

[M]+

400.14895

191.7

[M]-

400.15005

191.7

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

Nsc677934

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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