CID 464611

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

Structural Information

Molecular Formula
C26H37Cl2N4O12P
SMILES
CCO[C@H]1C[C@@H](O[C@@H]1COP(=O)(OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)OCC)OCC(Cl)Cl)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C26H37Cl2N4O12P/c1-5-38-16-7-21(31-9-14(3)23(33)29-25(31)35)43-18(16)11-40-45(37,42-13-20(27)28)41-12-19-17(39-6-2)8-22(44-19)32-10-15(4)24(34)30-26(32)36/h9-10,16-22H,5-8,11-13H2,1-4H3,(H,29,33,35)(H,30,34,36)/t16-,17-,18+,19+,21+,22+/m0/s1
InChIKey
AOZYOHQVIWTVLV-IGKKOWRNSA-N
Compound name
2,2-dichloroethyl bis[[(2R,3S,5R)-3-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.1523 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.15958 241.4
[M+Na]+ 721.14152 244.9
[M-H]- 697.14502 248.0
[M+NH4]+ 716.18612 236.0
[M+K]+ 737.11546 246.2
[M+H-H2O]+ 681.14956 230.6
[M+HCOO]- 743.15050 245.1
[M+CH3COO]- 757.16615 268.4
[M+Na-2H]- 719.12697 216.1
[M]+ 698.15175 253.7
[M]- 698.15285 253.7
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.