PubChemLite - Adomdb (C15H23N7O5)

Structural Information

Molecular Formula

SMILES

CN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

InChIKey

JISVTSUBJCPLSV-TWBCTODHSA-N

Compound name

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic 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]+	382.18334	185.6
[M+Na]+	404.16528	190.8
[M-H]-	380.16878	187.2
[M+NH4]+	399.20988	192.5
[M+K]+	420.13922	189.8
[M+H-H2O]+	364.17332	176.8
[M+HCOO]-	426.17426	200.3
[M+CH3COO]-	440.18991	223.9
[M+Na-2H]-	402.15073	183.5
[M]+	381.17551	185.8
[M]-	381.17661	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.18334

185.6

[M+Na]+

404.16528

190.8

[M-H]-

380.16878

187.2

[M+NH4]+

399.20988

192.5

[M+K]+

420.13922

189.8

[M+H-H2O]+

364.17332

176.8

[M+HCOO]-

426.17426

200.3

[M+CH3COO]-

440.18991

223.9

[M+Na-2H]-

402.15073

183.5

[M]+

381.17551

185.8

[M]-

381.17661

185.8

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

Adomdb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe