CID 452578

5'meovalpo3(bu)azt

Structural Information

Molecular Formula
C20H33N6O8P
SMILES
CCCCOP(=O)(N[C@@H](C(C)C)C(=O)OC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C20H33N6O8P/c1-6-7-8-32-35(30,24-17(12(2)3)19(28)31-5)33-11-15-14(23-25-21)9-16(34-15)26-10-13(4)18(27)22-20(26)29/h10,12,14-17H,6-9,11H2,1-5H3,(H,24,30)(H,22,27,29)/t14-,15+,16+,17-,35?/m0/s1
InChIKey
WEZIPBLKYBGHCI-QXGNLNRRSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-butoxyphosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.2098 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.21708 215.6
[M+Na]+ 539.19902 216.1
[M-H]- 515.20252 239.0
[M+NH4]+ 534.24362 239.6
[M+K]+ 555.17296 212.5
[M+H-H2O]+ 499.20706 208.0
[M+HCOO]- 561.20800 250.9
[M+CH3COO]- 575.22365 246.9
[M+Na-2H]- 537.18447 217.5
[M]+ 516.20925 218.6
[M]- 516.21035 218.6
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.