CID 3007776

5-propyl-arau

Structural Information

Molecular Formula
C12H18N2O6
SMILES
CCCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C12H18N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,2-3,5H2,1H3,(H,13,18,19)/t7-,8-,9+,11-/m1/s1
InChIKey
QOYQGDIJMBALFN-SDNRWEOFSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

286.1165 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12378 162.7
[M+Na]+ 309.10572 171.5
[M-H]- 285.10922 163.1
[M+NH4]+ 304.15032 174.0
[M+K]+ 325.07966 168.2
[M+H-H2O]+ 269.11376 155.9
[M+HCOO]- 331.11470 177.3
[M+CH3COO]- 345.13035 191.8
[M+Na-2H]- 307.09117 162.1
[M]+ 286.11595 162.9
[M]- 286.11705 162.9
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