PubChemLite - Schembl10884413 (C13H17N7O5)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)CCN)O)N

InChI

InChI=1S/C13H17N7O5/c14-2-1-5(21)19-6-8(22)12(25-9(6)13(23)24)20-4-18-7-10(15)16-3-17-11(7)20/h3-4,6,8-9,12,22H,1-2,14H2,(H,19,21)(H,23,24)(H2,15,16,17)/t6-,8+,9-,12+/m0/s1

InChIKey

LKFMKCOEWIBXJV-UKHPNBTGSA-N

Compound name

(2S,3S,4R,5R)-3-(3-aminopropanoylamino)-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid

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]+	352.13640	176.5
[M+Na]+	374.11834	183.4
[M-H]-	350.12184	178.3
[M+NH4]+	369.16294	184.7
[M+K]+	390.09228	181.4
[M+H-H2O]+	334.12638	167.9
[M+HCOO]-	396.12732	193.1
[M+CH3COO]-	410.14297	215.9
[M+Na-2H]-	372.10379	176.3
[M]+	351.12857	175.9
[M]-	351.12967	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.13640

176.5

[M+Na]+

374.11834

183.4

[M-H]-

350.12184

178.3

[M+NH4]+

369.16294

184.7

[M+K]+

390.09228

181.4

[M+H-H2O]+

334.12638

167.9

[M+HCOO]-

396.12732

193.1

[M+CH3COO]-

410.14297

215.9

[M+Na-2H]-

372.10379

176.3

[M]+

351.12857

175.9

[M]-

351.12967

175.9

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

Schembl10884413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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