PubChemLite - 7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (C15H19N5O4)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C2N=CN=C3N(C)C)C#N)CO)O)O

InChI

InChI=1S/C15H19N5O4/c1-15(23)11(22)9(6-21)24-14(15)20-5-8(4-16)10-12(19(2)3)17-7-18-13(10)20/h5,7,9,11,14,21-23H,6H2,1-3H3/t9-,11-,14-,15-/m1/s1

InChIKey

FTDSCTXRPYTWJB-NZQZLILVSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(dimethylamino)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]+	334.15098	171.9
[M+Na]+	356.13292	183.2
[M-H]-	332.13642	173.4
[M+NH4]+	351.17752	183.9
[M+K]+	372.10686	179.2
[M+H-H2O]+	316.14096	157.8
[M+HCOO]-	378.14190	185.2
[M+CH3COO]-	392.15755	218.4
[M+Na-2H]-	354.11837	172.4
[M]+	333.14315	169.9
[M]-	333.14425	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.15098

171.9

[M+Na]+

356.13292

183.2

[M-H]-

332.13642

173.4

[M+NH4]+

351.17752

183.9

[M+K]+

372.10686

179.2

[M+H-H2O]+

316.14096

157.8

[M+HCOO]-

378.14190

185.2

[M+CH3COO]-

392.15755

218.4

[M+Na-2H]-

354.11837

172.4

[M]+

333.14315

169.9

[M]-

333.14425

169.9

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-(dimethylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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