CID 168265258

1-[(2r,4s,5s)-4-(5-hexyltriazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C18H27N5O4
SMILES
CCCCCCC1=CN=NN1[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)C
InChI
InChI=1S/C18H27N5O4/c1-3-4-5-6-7-13-9-19-21-23(13)14-8-16(27-15(14)11-24)22-10-12(2)17(25)20-18(22)26/h9-10,14-16,24H,3-8,11H2,1-2H3,(H,20,25,26)/t14-,15+,16+/m0/s1
InChIKey
VGZJKUVXKLCWQS-ARFHVFGLSA-N
Compound name
1-[(2R,4S,5S)-4-(5-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.2063 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.21358 191.5
[M+Na]+ 400.19552 199.7
[M-H]- 376.19902 193.8
[M+NH4]+ 395.24012 197.9
[M+K]+ 416.16946 194.7
[M+H-H2O]+ 360.20356 181.4
[M+HCOO]- 422.20450 204.8
[M+CH3COO]- 436.22015 214.0
[M+Na-2H]- 398.18097 187.0
[M]+ 377.20575 194.1
[M]- 377.20685 194.1
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.