PubChemLite - Schembl10886589 (C13H17N7O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)O)N2C=NC3=C(N=CN=C32)N)O)N

InChI

InChI=1S/C13H17N7O5/c1-4(14)11(22)19-5-7(21)12(25-8(5)13(23)24)20-3-18-6-9(15)16-2-17-10(6)20/h2-5,7-8,12,21H,14H2,1H3,(H,19,22)(H,23,24)(H2,15,16,17)/t4-,5-,7+,8-,12+/m0/s1

InChIKey

POTVZERTKLZAHH-SQAFLZAJSA-N

Compound name

(2S,3S,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-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	177.3
[M+Na]+	374.11834	183.9
[M-H]-	350.12184	179.3
[M+NH4]+	369.16294	185.5
[M+K]+	390.09228	182.6
[M+H-H2O]+	334.12638	169.0
[M+HCOO]-	396.12732	192.9
[M+CH3COO]-	410.14297	217.0
[M+Na-2H]-	372.10379	176.1
[M]+	351.12857	176.2
[M]-	351.12967	176.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.13640

177.3

[M+Na]+

374.11834

183.9

[M-H]-

350.12184

179.3

[M+NH4]+

369.16294

185.5

[M+K]+

390.09228

182.6

[M+H-H2O]+

334.12638

169.0

[M+HCOO]-

396.12732

192.9

[M+CH3COO]-

410.14297

217.0

[M+Na-2H]-

372.10379

176.1

[M]+

351.12857

176.2

[M]-

351.12967

176.2

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

Schembl10886589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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