CID 467455

3'-azido-3'-deoxy-5'-o-[[(1-docosanyloxy)carbonyl]phosphinyl]thymidine

Structural Information

Molecular Formula
C33H59N6O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)P(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])ON
InChI
InChI=1S/C33H59N6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44-33(42)48(43,47-35)45-26-29-28(37-38-34)24-30(46-29)39-25-27(2)31(40)36-32(39)41/h25,28-30H,3-24,26,35H2,1-2H3,(H,36,40,41)/t28-,29+,30+,48?/m0/s1
InChIKey
CNTSPJHNVKBYQH-ZXQWDZMASA-N
Compound name
docosyl [aminooxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.4132 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.42048 271.6
[M+Na]+ 721.40242 287.3
[M-H]- 697.40592 276.1
[M+NH4]+ 716.44702 280.0
[M+K]+ 737.37636 276.9
[M+H-H2O]+ 681.41046 258.3
[M+HCOO]- 743.41140 294.6
[M+CH3COO]- 757.42705 282.1
[M+Na-2H]- 719.38787 254.7
[M]+ 698.41265 261.4
[M]- 698.41375 261.4
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.