PubChemLite - 4-amino-7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-n-methyl-pyrrolo[2,3-d]pyrimidine-5-carboxamide (C14H19N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H19N5O5/c1-14(23)9(21)7(4-20)24-13(14)19-3-6(12(22)16-2)8-10(15)17-5-18-11(8)19/h3,5,7,9,13,20-21,23H,4H2,1-2H3,(H,16,22)(H2,15,17,18)/t7-,9-,13-,14-/m1/s1

InChIKey

LYPKMNGTUFBGIS-MVNCPAOLSA-N

Compound name

4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide

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]+	338.14588	174.4
[M+Na]+	360.12782	183.5
[M-H]-	336.13132	176.7
[M+NH4]+	355.17242	187.0
[M+K]+	376.10176	181.0
[M+H-H2O]+	320.13586	167.9
[M+HCOO]-	382.13680	190.8
[M+CH3COO]-	396.15245	209.1
[M+Na-2H]-	358.11327	175.4
[M]+	337.13805	175.6
[M]-	337.13915	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.14588

174.4

[M+Na]+

360.12782

183.5

[M-H]-

336.13132

176.7

[M+NH4]+

355.17242

187.0

[M+K]+

376.10176

181.0

[M+H-H2O]+

320.13586

167.9

[M+HCOO]-

382.13680

190.8

[M+CH3COO]-

396.15245

209.1

[M+Na-2H]-

358.11327

175.4

[M]+

337.13805

175.6

[M]-

337.13915

175.6

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

4-amino-7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-n-methyl-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe