CID 5273497

Schembl4429276

Structural Information

Molecular Formula
C12H17N5O5
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NOC)CO)O)O
InChI
InChI=1S/C12H17N5O5/c1-12(20)8(19)6(3-18)22-11(12)17-5-15-7-9(16-21-2)13-4-14-10(7)17/h4-6,8,11,18-20H,3H2,1-2H3,(H,13,14,16)/t6-,8-,11-,12-/m1/s1
InChIKey
NOJZZORERFFNDK-YUTYNTIBSA-N
Compound name
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-(methoxyamino)purin-9-yl]-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

311.12296 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13024 165.7
[M+Na]+ 334.11218 175.7
[M-H]- 310.11568 166.9
[M+NH4]+ 329.15678 178.4
[M+K]+ 350.08612 173.5
[M+H-H2O]+ 294.12022 158.4
[M+HCOO]- 356.12116 181.9
[M+CH3COO]- 370.13681 200.0
[M+Na-2H]- 332.09763 169.3
[M]+ 311.12241 169.3
[M]- 311.12351 169.3
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