PubChemLite - 124555-18-6 (C15H21N5O5)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@H](C1)O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1

InChIKey

GYWXTRVEUURNEW-TVDBPQCTSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[[(1S,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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]+	352.16155	175.9
[M+Na]+	374.14349	182.7
[M-H]-	350.14699	179.1
[M+NH4]+	369.18809	185.8
[M+K]+	390.11743	179.7
[M+H-H2O]+	334.15153	168.6
[M+HCOO]-	396.15247	188.9
[M+CH3COO]-	410.16812	184.6
[M+Na-2H]-	372.12894	173.1
[M]+	351.15372	174.6
[M]-	351.15482	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.16155

175.9

[M+Na]+

374.14349

182.7

[M-H]-

350.14699

179.1

[M+NH4]+

369.18809

185.8

[M+K]+

390.11743

179.7

[M+H-H2O]+

334.15153

168.6

[M+HCOO]-

396.15247

188.9

[M+CH3COO]-

410.16812

184.6

[M+Na-2H]-

372.12894

173.1

[M]+

351.15372

174.6

[M]-

351.15482

174.6

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

124555-18-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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