CID 483699

4-amino-1-(3'-azido-3'-deoxythymidin-5'-yl) butanoate

Structural Information

Molecular Formula
C14H20N6O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCN)N=[N+]=[N-]
InChI
InChI=1S/C14H20N6O5/c1-8-6-20(14(23)17-13(8)22)11-5-9(18-19-16)10(25-11)7-24-12(21)3-2-4-15/h6,9-11H,2-5,7,15H2,1H3,(H,17,22,23)/t9-,10+,11+/m0/s1
InChIKey
FBUSKWMVPVJSAZ-HBNTYKKESA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-aminobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.1495 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.156776 179.7
[M+Na]+ 375.138718 185.1
[M-H]- 351.142224 185.7
[M+NH4]+ 370.183323 189.2
[M+K]+ 391.112658 178.2
[M+H-H2O]+ 335.146760 174.3
[M+HCOO]- 397.147701 204.2
[M+CH3COO]- 411.163351 214.3
[M+Na-2H]- 373.124166 184.1
[M]+ 352.14895142 178.2
[M]- 352.15004858 178.2
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.