CID 135616717

Schembl25355115

Structural Information

Molecular Formula
C11H15N4O5
SMILES
CN1C=[N+](C2=C1C(=O)NC=N2)C3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/p+1/t5-,7-,8-,11?/m1/s1
InChIKey
VJNXUFOTKNTNPG-YNJARDAQSA-O
Compound name
9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

283.10425 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11153 162.0
[M+Na]+ 306.09347 172.7
[M-H]- 282.09697 162.4
[M+NH4]+ 301.13807 173.3
[M+K]+ 322.06741 163.4
[M+H-H2O]+ 266.10151 157.7
[M+HCOO]- 328.10245 175.6
[M+CH3COO]- 342.11810 183.5
[M+Na-2H]- 304.07892 165.5
[M]+ 283.10370 161.8
[M]- 283.10480 161.8
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