CID 512171

Schembl11185335

Structural Information

Molecular Formula
C14H23N3O4
SMILES
CCCCNC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](C2)O)CO
InChI
InChI=1S/C14H23N3O4/c1-2-3-4-15-11-7-17(14(21)16-13(11)20)10-5-9(8-18)12(19)6-10/h7,9-10,12,15,18-19H,2-6,8H2,1H3,(H,16,20,21)/t9-,10-,12+/m1/s1
InChIKey
DUTQYEBCZIDYOP-FOGDFJRCSA-N
Compound name
5-(butylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

297.16885 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.17613 168.4
[M+Na]+ 320.15807 175.2
[M-H]- 296.16157 168.9
[M+NH4]+ 315.20267 180.9
[M+K]+ 336.13201 170.2
[M+H-H2O]+ 280.16611 160.6
[M+HCOO]- 342.16705 185.6
[M+CH3COO]- 356.18270 199.0
[M+Na-2H]- 318.14352 167.7
[M]+ 297.16830 166.4
[M]- 297.16940 166.4
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