CID 487362

1-[(1s,2r,4s,5r)-5-azido-4-(hydroxymethyl)-3,7-dioxabicyclo[3.2.0]heptan-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C11H13N5O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@@](CO3)([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C11H13N5O5/c1-5-2-16(10(19)13-8(5)18)9-7-11(4-20-7,14-15-12)6(3-17)21-9/h2,6-7,9,17H,3-4H2,1H3,(H,13,18,19)/t6-,7-,9-,11-/m1/s1
InChIKey
ZINZQIRUFXGTLV-LUQPRHOASA-N
Compound name
1-[(1R,2S,4R,5S)-1-azido-2-(hydroxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.09167 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09895 157.4
[M+Na]+ 318.08089 163.4
[M-H]- 294.08439 163.9
[M+NH4]+ 313.12549 164.3
[M+K]+ 334.05483 161.5
[M+H-H2O]+ 278.08893 148.5
[M+HCOO]- 340.08987 178.2
[M+CH3COO]- 354.10552 201.5
[M+Na-2H]- 316.06634 166.8
[M]+ 295.09112 165.3
[M]- 295.09222 165.3
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.