CID 496430

Nsc688964

Structural Information

Molecular Formula
C17H25N3O7
SMILES
CCOC(=O)CCC1(N([C@@H]2C[C@@H](O[C@@H]2CO1)N3C=C(C(=O)NC3=O)C)O)C
InChI
InChI=1S/C17H25N3O7/c1-4-25-14(21)5-6-17(3)20(24)11-7-13(27-12(11)9-26-17)19-8-10(2)15(22)18-16(19)23/h8,11-13,24H,4-7,9H2,1-3H3,(H,18,22,23)/t11-,12-,13-,17?/m1/s1
InChIKey
YIKVUCTYQAIPBA-IXIPUVRSSA-N
Compound name
ethyl 3-[(4aS,6R,7aR)-1-hydroxy-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]oxazin-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.16925 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.17653 187.5
[M+Na]+ 406.15847 195.3
[M-H]- 382.16197 190.0
[M+NH4]+ 401.20307 196.1
[M+K]+ 422.13241 194.1
[M+H-H2O]+ 366.16651 179.8
[M+HCOO]- 428.16745 197.3
[M+CH3COO]- 442.18310 214.7
[M+Na-2H]- 404.14392 187.2
[M]+ 383.16870 190.8
[M]- 383.16980 190.8
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.