PubChemLite - Mdl-73811 (C15H23N7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H23N7O3/c1-21(5-3-2-4-16)6-9-11(23)12(24)15(25-9)22-8-20-10-13(17)18-7-19-14(10)22/h2-3,7-9,11-12,15,23-24H,4-6,16H2,1H3,(H2,17,18,19)/b3-2-/t9-,11-,12-,15-/m1/s1

InChIKey

YWJCZGDVJQLZET-GGHFOJMISA-N

Compound name

(2R,3S,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)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]+	350.19353	181.5
[M+Na]+	372.17547	188.7
[M-H]-	348.17897	184.0
[M+NH4]+	367.22007	191.0
[M+K]+	388.14941	185.4
[M+H-H2O]+	332.18351	172.2
[M+HCOO]-	394.18445	199.4
[M+CH3COO]-	408.20010	218.4
[M+Na-2H]-	370.16092	181.3
[M]+	349.18570	181.8
[M]-	349.18680	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.19353

181.5

[M+Na]+

372.17547

188.7

[M-H]-

348.17897

184.0

[M+NH4]+

367.22007

191.0

[M+K]+

388.14941

185.4

[M+H-H2O]+

332.18351

172.2

[M+HCOO]-

394.18445

199.4

[M+CH3COO]-

408.20010

218.4

[M+Na-2H]-

370.16092

181.3

[M]+

349.18570

181.8

[M]-

349.18680

181.8

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

Mdl-73811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe