PubChemLite - 7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-4-hydroxy-n-methyl-pyrrolo[2,3-d]pyrimidine-5-carboxamide (C14H18N4O6)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C2N=CNC3=O)C(=O)NC)CO)O)O

InChI

InChI=1S/C14H18N4O6/c1-14(23)9(20)7(4-19)24-13(14)18-3-6(11(21)15-2)8-10(18)16-5-17-12(8)22/h3,5,7,9,13,19-20,23H,4H2,1-2H3,(H,15,21)(H,16,17,22)/t7-,9-,13-,14-/m1/s1

InChIKey

MXDYWLBXCPHVPY-MVNCPAOLSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-methyl-4-oxo-3H-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]+	339.12990	173.3
[M+Na]+	361.11184	182.9
[M-H]-	337.11534	174.7
[M+NH4]+	356.15644	185.6
[M+K]+	377.08578	179.8
[M+H-H2O]+	321.11988	167.4
[M+HCOO]-	383.12082	188.1
[M+CH3COO]-	397.13647	203.8
[M+Na-2H]-	359.09729	174.2
[M]+	338.12207	175.1
[M]-	338.12317	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.12990

173.3

[M+Na]+

361.11184

182.9

[M-H]-

337.11534

174.7

[M+NH4]+

356.15644

185.6

[M+K]+

377.08578

179.8

[M+H-H2O]+

321.11988

167.4

[M+HCOO]-

383.12082

188.1

[M+CH3COO]-

397.13647

203.8

[M+Na-2H]-

359.09729

174.2

[M]+

338.12207

175.1

[M]-

338.12317

175.1

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-hydroxy-n-methyl-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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