CID 483710

3'-azido-3'-deoxythymidin-5'-yl o-butyl carbonate

Structural Information

Molecular Formula
C15H21N5O6
SMILES
CCCCOC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C15H21N5O6/c1-3-4-5-24-15(23)25-8-11-10(18-19-16)6-12(26-11)20-7-9(2)13(21)17-14(20)22/h7,10-12H,3-6,8H2,1-2H3,(H,17,21,22)/t10-,11+,12+/m0/s1
InChIKey
MXVPDNPBKUBQAY-QJPTWQEYSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.14917 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15645 183.8
[M+Na]+ 390.13839 189.6
[M-H]- 366.14189 190.2
[M+NH4]+ 385.18299 193.3
[M+K]+ 406.11233 183.4
[M+H-H2O]+ 350.14643 178.7
[M+HCOO]- 412.14737 207.9
[M+CH3COO]- 426.16302 214.3
[M+Na-2H]- 388.12384 188.3
[M]+ 367.14862 185.6
[M]- 367.14972 185.6
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.