PubChemLite - Schembl638481 (C20H25N5O4)

Structural Information

Molecular Formula

SMILES

CCCC1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C20H25N5O4/c1-2-3-12-4-6-13(7-5-12)8-21-18-15-19(23-10-22-18)25(11-24-15)20-17(28)16(27)14(9-26)29-20/h4-7,10-11,14,16-17,20,26-28H,2-3,8-9H2,1H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1

InChIKey

LWSPKCPWROVFSA-WVSUBDOOSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-propylphenyl)methylamino]purin-9-yl]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]+	400.19792	193.8
[M+Na]+	422.17986	201.5
[M-H]-	398.18336	197.6
[M+NH4]+	417.22446	200.6
[M+K]+	438.15380	196.2
[M+H-H2O]+	382.18790	184.1
[M+HCOO]-	444.18884	208.2
[M+CH3COO]-	458.20449	201.8
[M+Na-2H]-	420.16531	193.0
[M]+	399.19009	196.0
[M]-	399.19119	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.19792

193.8

[M+Na]+

422.17986

201.5

[M-H]-

398.18336

197.6

[M+NH4]+

417.22446

200.6

[M+K]+

438.15380

196.2

[M+H-H2O]+

382.18790

184.1

[M+HCOO]-

444.18884

208.2

[M+CH3COO]-

458.20449

201.8

[M+Na-2H]-

420.16531

193.0

[M]+

399.19009

196.0

[M]-

399.19119

196.0

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

Schembl638481

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe