CID 452579

5'meovalpo3(hexyl) azt

Structural Information

Molecular Formula
C22H37N6O8P
SMILES
CCCCCCOP(=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/C22H37N6O8P/c1-6-7-8-9-10-34-37(32,26-19(14(2)3)21(30)33-5)35-13-17-16(25-27-23)11-18(36-17)28-12-15(4)20(29)24-22(28)31/h12,14,16-19H,6-11,13H2,1-5H3,(H,26,32)(H,24,29,31)/t16-,17+,18+,19-,37?/m0/s1
InChIKey
BUAHPDZFMFELFS-URGFSGEDSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hexoxyphosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.241 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.24828 233.8
[M+Na]+ 567.23022 252.9
[M-H]- 543.23372 245.5
[M+NH4]+ 562.27482 246.7
[M+K]+ 583.20416 239.3
[M+H-H2O]+ 527.23826 216.7
[M+HCOO]- 589.23920 257.3
[M+CH3COO]- 603.25485 252.6
[M+Na-2H]- 565.21567 225.7
[M]+ 544.24045 225.7
[M]- 544.24155 225.7
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.