PubChemLite - 7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (C13H15N5O4)

Structural Information

Molecular Formula

SMILES

CNC1=C2C(=CN(C2=NC=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C#N

InChI

InChI=1S/C13H15N5O4/c1-15-11-8-6(2-14)3-18(12(8)17-5-16-11)13-10(21)9(20)7(4-19)22-13/h3,5,7,9-10,13,19-21H,4H2,1H3,(H,15,16,17)/t7-,9-,10-,13-/m1/s1

InChIKey

XNWKDBXHUABJSK-QYVSTXNMSA-N

Compound name

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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]+	306.11968	165.2
[M+Na]+	328.10162	176.0
[M-H]-	304.10512	165.4
[M+NH4]+	323.14622	175.8
[M+K]+	344.07556	171.6
[M+H-H2O]+	288.10966	150.7
[M+HCOO]-	350.11060	178.5
[M+CH3COO]-	364.12625	174.0
[M+Na-2H]-	326.08707	165.9
[M]+	305.11185	161.2
[M]-	305.11295	161.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

306.11968

165.2

[M+Na]+

328.10162

176.0

[M-H]-

304.10512

165.4

[M+NH4]+

323.14622

175.8

[M+K]+

344.07556

171.6

[M+H-H2O]+

288.10966

150.7

[M+HCOO]-

350.11060

178.5

[M+CH3COO]-

364.12625

174.0

[M+Na-2H]-

326.08707

165.9

[M]+

305.11185

161.2

[M]-

305.11295

161.2

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

7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)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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