PubChemLite - 127880-87-9 (C12H14N8O4)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)N=[N+]=[N-])N)C(=O)N

InChI

InChI=1S/C12H14N8O4/c13-9-6-4(10(14)23)1-20(11(6)17-3-16-9)12-7(18-19-15)8(22)5(2-21)24-12/h1,3,5,7-8,12,21-22H,2H2,(H2,14,23)(H2,13,16,17)/t5-,7+,8-,12-/m1/s1

InChIKey

BCPNQDQDFLHWOD-ADVRJHOBSA-N

Compound name

4-amino-7-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]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]+	335.12108	168.7
[M+Na]+	357.10302	175.7
[M-H]-	333.10652	174.4
[M+NH4]+	352.14762	179.4
[M+K]+	373.07696	168.5
[M+H-H2O]+	317.11106	164.2
[M+HCOO]-	379.11200	192.9
[M+CH3COO]-	393.12765	212.4
[M+Na-2H]-	355.08847	175.1
[M]+	334.11325	165.4
[M]-	334.11435	165.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.12108

168.7

[M+Na]+

357.10302

175.7

[M-H]-

333.10652

174.4

[M+NH4]+

352.14762

179.4

[M+K]+

373.07696

168.5

[M+H-H2O]+

317.11106

164.2

[M+HCOO]-

379.11200

192.9

[M+CH3COO]-

393.12765

212.4

[M+Na-2H]-

355.08847

175.1

[M]+

334.11325

165.4

[M]-

334.11435

165.4

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

127880-87-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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