CID 477875

4-demethylwyosine

Structural Information

Molecular Formula
C13H15N5O5
SMILES
CC1=CN2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C13H15N5O5/c1-5-2-17-11(22)7-10(16-13(17)15-5)18(4-14-7)12-9(21)8(20)6(3-19)23-12/h2,4,6,8-9,12,19-21H,3H2,1H3,(H,15,16)/t6-,8-,9-,12-/m1/s1
InChIKey
QUZQVVNSDQCAOL-WOUKDFQISA-N
Compound name
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2600
Patents

321.10733 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11461 171.1
[M+Na]+ 344.09655 183.8
[M-H]- 320.10005 172.4
[M+NH4]+ 339.14115 182.9
[M+K]+ 360.07049 179.7
[M+H-H2O]+ 304.10459 165.0
[M+HCOO]- 366.10553 185.0
[M+CH3COO]- 380.12118 181.7
[M+Na-2H]- 342.08200 169.9
[M]+ 321.10678 175.3
[M]- 321.10788 175.3
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