CID 464609

Di[3'-(o)ac-t]-5',5''-(2,2-diclet)mp

Structural Information

Molecular Formula
C26H33Cl2N4O14P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OC(=O)C)OCC(Cl)Cl)OC(=O)C
InChI
InChI=1S/C26H33Cl2N4O14P/c1-12-7-31(25(37)29-23(12)35)21-5-16(43-14(3)33)18(45-21)9-40-47(39,42-11-20(27)28)41-10-19-17(44-15(4)34)6-22(46-19)32-8-13(2)24(36)30-26(32)38/h7-8,16-22H,5-6,9-11H2,1-4H3,(H,29,35,37)(H,30,36,38)/t16-,17-,18+,19+,21+,22+/m0/s1
InChIKey
KOBZGZCSOKVBNX-IGKKOWRNSA-N
Compound name
[(2R,3S,5R)-2-[[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dichloroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.1108 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.11808 209.8
[M+Na]+ 749.10002 213.7
[M-H]- 725.10352 207.3
[M+NH4]+ 744.14462 210.6
[M+K]+ 765.07396 206.1
[M+H-H2O]+ 709.10806 196.9
[M+HCOO]- 771.10900 213.0
[M+CH3COO]- 785.12465 272.8
[M+Na-2H]- 747.08547 215.4
[M]+ 726.11025 214.6
[M]- 726.11135 214.6
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.