PubChemLite - 7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (C14H17N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H17N5O4/c1-14(22)10(21)8(5-20)23-13(14)19-4-7(3-15)9-11(16-2)17-6-18-12(9)19/h4,6,8,10,13,20-22H,5H2,1-2H3,(H,16,17,18)/t8-,10-,13-,14-/m1/s1

InChIKey

WCIMDRYIQBHTIF-KNJXUWEQSA-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-carbonitrile

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]+	320.13533	168.2
[M+Na]+	342.11727	179.8
[M-H]-	318.12077	168.7
[M+NH4]+	337.16187	180.2
[M+K]+	358.09121	174.9
[M+H-H2O]+	302.12531	154.3
[M+HCOO]-	364.12625	181.3
[M+CH3COO]-	378.14190	177.1
[M+Na-2H]-	340.10272	169.8
[M]+	319.12750	165.0
[M]-	319.12860	165.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.13533

168.2

[M+Na]+

342.11727

179.8

[M-H]-

318.12077

168.7

[M+NH4]+

337.16187

180.2

[M+K]+

358.09121

174.9

[M+H-H2O]+

302.12531

154.3

[M+HCOO]-

364.12625

181.3

[M+CH3COO]-

378.14190

177.1

[M+Na-2H]-

340.10272

169.8

[M]+

319.12750

165.0

[M]-

319.12860

165.0

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-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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