CID 135435194

2-[6-(amino-hydroxyamino-methyl)-purin-9-yl]-5-hydroxymethyl-3-methyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C12H16N6O5
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)/C(=N\O)/N)CO)O)O
InChI
InChI=1S/C12H16N6O5/c1-12(21)8(20)5(2-19)23-11(12)18-4-16-7-6(9(13)17-22)14-3-15-10(7)18/h3-5,8,11,19-22H,2H2,1H3,(H2,13,17)/t5-,8-,11-,12-/m1/s1
InChIKey
SPSQVGDRHYOGRY-IRTQWQCRSA-N
Compound name
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypurine-6-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.11823 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12551 168.9
[M+Na]+ 347.10745 178.0
[M-H]- 323.11095 170.0
[M+NH4]+ 342.15205 180.4
[M+K]+ 363.08139 175.7
[M+H-H2O]+ 307.11549 161.7
[M+HCOO]- 369.11643 184.8
[M+CH3COO]- 383.13208 204.9
[M+Na-2H]- 345.09290 171.4
[M]+ 324.11768 169.6
[M]- 324.11878 169.6
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

No patent data available for this compound.