CID 504733

2-acetonyl-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,3-dihydro-1h-purin-6-one

Structural Information

Molecular Formula
C13H18N4O6
SMILES
CC(=O)CC1NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C13H18N4O6/c1-5(19)2-7-15-11-8(12(22)16-7)14-4-17(11)13-10(21)9(20)6(3-18)23-13/h4,6-7,9-10,13,15,18,20-21H,2-3H2,1H3,(H,16,22)/t6-,7?,9-,10-,13-/m1/s1
InChIKey
RVFUJMUFTQOCMD-XSMYZTMCSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-oxopropyl)-2,3-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.12262 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12990 176.0
[M+Na]+ 349.11184 182.5
[M-H]- 325.11534 173.4
[M+NH4]+ 344.15644 184.6
[M+K]+ 365.08578 178.9
[M+H-H2O]+ 309.11988 169.3
[M+HCOO]- 371.12082 182.8
[M+CH3COO]- 385.13647 198.7
[M+Na-2H]- 347.09729 171.4
[M]+ 326.12207 172.2
[M]- 326.12317 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.