PubChemLite - Schembl5512227 (C15H19N5O4)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)C#CCN)CO)O)O

InChI

InChI=1S/C15H19N5O4/c1-15(23)11(22)9(6-21)24-14(15)20-5-8(3-2-4-16)10-12(17)18-7-19-13(10)20/h5,7,9,11,14,21-23H,4,6,16H2,1H3,(H2,17,18,19)/t9-,11-,14-,15-/m1/s1

InChIKey

PYEKNRDSGXUYAP-NZQZLILVSA-N

Compound name

(2R,3R,4R,5R)-2-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-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]+	334.15098	175.8
[M+Na]+	356.13292	186.8
[M-H]-	332.13642	174.3
[M+NH4]+	351.17752	186.4
[M+K]+	372.10686	180.7
[M+H-H2O]+	316.14096	162.2
[M+HCOO]-	378.14190	186.2
[M+CH3COO]-	392.15755	183.3
[M+Na-2H]-	354.11837	174.7
[M]+	333.14315	169.5
[M]-	333.14425	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.15098

175.8

[M+Na]+

356.13292

186.8

[M-H]-

332.13642

174.3

[M+NH4]+

351.17752

186.4

[M+K]+

372.10686

180.7

[M+H-H2O]+

316.14096

162.2

[M+HCOO]-

378.14190

186.2

[M+CH3COO]-

392.15755

183.3

[M+Na-2H]-

354.11837

174.7

[M]+

333.14315

169.5

[M]-

333.14425

169.5

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

Schembl5512227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe