CID 6436013

Mdl-73811

Structural Information

Molecular Formula
C15H23N7O3
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

compound 2d structure
1
Annotation Hits

36
References

115
Patents

349.18625 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.