CID 6478489

2-((1e)prop-1-enyl)-9-[(4s,2r,3r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3-trihydropurin-6-one

Structural Information

Molecular Formula
C13H18N4O5
SMILES
C/C=C/C1NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C13H18N4O5/c1-2-3-7-15-11-8(12(21)16-7)14-5-17(11)13-10(20)9(19)6(4-18)22-13/h2-3,5-7,9-10,13,15,18-20H,4H2,1H3,(H,16,21)/b3-2+/t6-,7?,9-,10-,13-/m1/s1
InChIKey
VCYUZOARTSVPGM-HTVKWCFQSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(E)-prop-1-enyl]-2,3-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.12772 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13500 174.8
[M+Na]+ 333.11694 182.0
[M-H]- 309.12044 172.0
[M+NH4]+ 328.16154 184.3
[M+K]+ 349.09088 177.0
[M+H-H2O]+ 293.12498 167.8
[M+HCOO]- 355.12592 182.4
[M+CH3COO]- 369.14157 194.5
[M+Na-2H]- 331.10239 170.8
[M]+ 310.12717 170.0
[M]- 310.12827 170.0
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.