CID 6474401

Refchem:912853

Structural Information

Molecular Formula
C15H23N7O3
SMILES
CN(C/C=C\CN)CC1C(C(C(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-
InChIKey
YWJCZGDVJQLZET-IHWYPQMZSA-N
Compound name
2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

118
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

literature stripe

Patent stripe

patents stripe