PubChemLite - 7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-4-(methylamino)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)NC)C(=O)N)CO)O)O

InChI

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

InChIKey

PJQSOYWQRXXZPY-MVNCPAOLSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrrolo[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	174.0
[M+Na]+	360.12782	183.0
[M-H]-	336.13132	176.3
[M+NH4]+	355.17242	186.6
[M+K]+	376.10176	180.5
[M+H-H2O]+	320.13586	167.5
[M+HCOO]-	382.13680	190.4
[M+CH3COO]-	396.15245	209.8
[M+Na-2H]-	358.11327	175.0
[M]+	337.13805	175.3
[M]-	337.13915	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.14588

174.0

[M+Na]+

360.12782

183.0

[M-H]-

336.13132

176.3

[M+NH4]+

355.17242

186.6

[M+K]+

376.10176

180.5

[M+H-H2O]+

320.13586

167.5

[M+HCOO]-

382.13680

190.4

[M+CH3COO]-

396.15245

209.8

[M+Na-2H]-

358.11327

175.0

[M]+

337.13805

175.3

[M]-

337.13915

175.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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