CID 496429

Nsc688962

Structural Information

Molecular Formula
C14H21N3O5
SMILES
CCCC1N([C@@H]2C[C@@H](O[C@@H]2CO1)N3C=C(C(=O)NC3=O)C)O
InChI
InChI=1S/C14H21N3O5/c1-3-4-11-17(20)9-5-12(22-10(9)7-21-11)16-6-8(2)13(18)15-14(16)19/h6,9-12,20H,3-5,7H2,1-2H3,(H,15,18,19)/t9-,10-,11?,12-/m1/s1
InChIKey
PUSGIWQLGVMOBK-MAPNCKNWSA-N
Compound name
1-[(4aS,6R,7aR)-1-hydroxy-2-propyl-2,4,4a,6,7,7a-hexahydrofuro[3,2-d][1,3]oxazin-6-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.14813 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15541 173.5
[M+Na]+ 334.13735 182.1
[M-H]- 310.14085 176.0
[M+NH4]+ 329.18195 183.3
[M+K]+ 350.11129 179.6
[M+H-H2O]+ 294.14539 165.4
[M+HCOO]- 356.14633 184.8
[M+CH3COO]- 370.16198 201.8
[M+Na-2H]- 332.12280 173.5
[M]+ 311.14758 173.7
[M]- 311.14868 173.7
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.