PubChemLite - 141232-24-8 (C13H15N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

DUDRTIFDZYRYGJ-NHULRPGXSA-N

Compound name

4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]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	165.3
[M+Na]+	328.10162	177.4
[M-H]-	304.10512	165.6
[M+NH4]+	323.14622	177.6
[M+K]+	344.07556	172.4
[M+H-H2O]+	288.10966	151.6
[M+HCOO]-	350.11060	178.2
[M+CH3COO]-	364.12625	174.5
[M+Na-2H]-	326.08707	166.4
[M]+	305.11185	161.0
[M]-	305.11295	161.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

306.11968

165.3

[M+Na]+

328.10162

177.4

[M-H]-

304.10512

165.6

[M+NH4]+

323.14622

177.6

[M+K]+

344.07556

172.4

[M+H-H2O]+

288.10966

151.6

[M+HCOO]-

350.11060

178.2

[M+CH3COO]-

364.12625

174.5

[M+Na-2H]-

326.08707

166.4

[M]+

305.11185

161.0

[M]-

305.11295

161.0

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

141232-24-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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