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]+	382.183336	185.6
[M+Na]+	404.165278	190.8
[M-H]-	380.168784	187.2
[M+NH4]+	399.209883	192.5
[M+K]+	420.139218	189.8
[M+H-H2O]+	364.173320	176.8
[M+HCOO]-	426.174261	200.3
[M+CH3COO]-	440.189911	223.9
[M+Na-2H]-	402.150726	183.5
[M]+	381.17551142	185.8
[M]-	381.17660858	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.183336

185.6

[M+Na]+

404.165278

190.8

[M-H]-

380.168784

187.2

[M+NH4]+

399.209883

192.5

[M+K]+

420.139218

189.8

[M+H-H2O]+

364.173320

176.8

[M+HCOO]-

426.174261

200.3

[M+CH3COO]-

440.189911

223.9

[M+Na-2H]-

402.150726

183.5

[M]+

381.17551142

185.8

[M]-

381.17660858

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