CID 3007777

5-butyl-arau

Structural Information

Molecular Formula
C13H20N2O6
SMILES
CCCCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C13H20N2O6/c1-2-3-4-7-5-15(13(20)14-11(7)19)12-10(18)9(17)8(6-16)21-12/h5,8-10,12,16-18H,2-4,6H2,1H3,(H,14,19,20)/t8-,9-,10+,12-/m1/s1
InChIKey
CDRRYVKJLFMSSV-MWGHHZFTSA-N
Compound name
5-butyl-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.13214 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13942 167.1
[M+Na]+ 323.12136 175.4
[M-H]- 299.12486 167.4
[M+NH4]+ 318.16596 177.8
[M+K]+ 339.09530 171.9
[M+H-H2O]+ 283.12940 160.1
[M+HCOO]- 345.13034 181.4
[M+CH3COO]- 359.14599 194.8
[M+Na-2H]- 321.10681 166.0
[M]+ 300.13159 167.6
[M]- 300.13269 167.6
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.