PubChemLite - Schembl5510713 (C16H20N4O4)

Structural Information

Molecular Formula

SMILES

CCC#CC1=CN(C2=NC=NC(=C12)N)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O

InChI

InChI=1S/C16H20N4O4/c1-3-4-5-9-6-20(14-11(9)13(17)18-8-19-14)15-16(2,23)12(22)10(7-21)24-15/h6,8,10,12,15,21-23H,3,7H2,1-2H3,(H2,17,18,19)/t10-,12-,15-,16-/m1/s1

InChIKey

RWIKCPOVFMRTJN-QTDMDRALSA-N

Compound name

(2R,3R,4R,5R)-2-(4-amino-5-but-1-ynylpyrrolo[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]+	333.15575	175.3
[M+Na]+	355.13769	187.0
[M-H]-	331.14119	174.1
[M+NH4]+	350.18229	186.6
[M+K]+	371.11163	180.5
[M+H-H2O]+	315.14573	161.9
[M+HCOO]-	377.14667	185.2
[M+CH3COO]-	391.16232	183.3
[M+Na-2H]-	353.12314	174.0
[M]+	332.14792	170.8
[M]-	332.14902	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.15575

175.3

[M+Na]+

355.13769

187.0

[M-H]-

331.14119

174.1

[M+NH4]+

350.18229

186.6

[M+K]+

371.11163

180.5

[M+H-H2O]+

315.14573

161.9

[M+HCOO]-

377.14667

185.2

[M+CH3COO]-

391.16232

183.3

[M+Na-2H]-

353.12314

174.0

[M]+

332.14792

170.8

[M]-

332.14902

170.8

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

Schembl5510713

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe