PubChemLite - Chembl225840 (C19H23N5O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)OC

InChI

InChI=1S/C19H23N5O6/c1-28-11-4-3-10(12(5-11)29-2)6-20-17-14-18(22-8-21-17)24(9-23-14)19-16(27)15(26)13(7-25)30-19/h3-5,8-9,13,15-16,19,25-27H,6-7H2,1-2H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1

InChIKey

YKDDUEGSPYGUDM-NVQRDWNXSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-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]+	418.17211	194.5
[M+Na]+	440.15405	202.6
[M-H]-	416.15755	199.0
[M+NH4]+	435.19865	200.5
[M+K]+	456.12799	199.3
[M+H-H2O]+	400.16209	185.1
[M+HCOO]-	462.16303	209.4
[M+CH3COO]-	476.17868	202.9
[M+Na-2H]-	438.13950	194.0
[M]+	417.16428	199.5
[M]-	417.16538	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.17211

194.5

[M+Na]+

440.15405

202.6

[M-H]-

416.15755

199.0

[M+NH4]+

435.19865

200.5

[M+K]+

456.12799

199.3

[M+H-H2O]+

400.16209

185.1

[M+HCOO]-

462.16303

209.4

[M+CH3COO]-

476.17868

202.9

[M+Na-2H]-

438.13950

194.0

[M]+

417.16428

199.5

[M]-

417.16538

199.5

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

Chembl225840

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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