CID 464612

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

Structural Information

Molecular Formula
C26H32Cl3N4O14P
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)Cl)OC(=O)C
InChI
InChI=1S/C26H32Cl3N4O14P/c1-12-7-32(24(38)30-22(12)36)20-5-16(44-14(3)34)18(46-20)9-41-48(40,43-11-26(27,28)29)42-10-19-17(45-15(4)35)6-21(47-19)33-8-13(2)23(37)31-25(33)39/h7-8,16-21H,5-6,9-11H2,1-4H3,(H,30,36,38)(H,31,37,39)/t16-,17-,18+,19+,20+,21+/m0/s1
InChIKey
UUWAPMZFTBGBNI-FLNLFJTMSA-N
Compound name
[(2R,3S,5R)-2-[[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)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

760.07184 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.07912 202.6
[M+Na]+ 783.06106 207.6
[M-H]- 759.06456 200.2
[M+NH4]+ 778.10566 203.6
[M+K]+ 799.03500 199.3
[M+H-H2O]+ 743.06910 190.5
[M+HCOO]- 805.07004 206.2
[M+CH3COO]- 819.08569 273.9
[M+Na-2H]- 781.04651 208.6
[M]+ 760.07129 205.6
[M]- 760.07239 205.6
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.