CID 464613

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

Structural Information

Molecular Formula
C24H32Cl3N4O12P
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)OCC(Cl)(Cl)Cl)OC
InChI
InChI=1S/C24H32Cl3N4O12P/c1-12-7-30(22(34)28-20(12)32)18-5-14(37-3)16(42-18)9-39-44(36,41-11-24(25,26)27)40-10-17-15(38-4)6-19(43-17)31-8-13(2)21(33)29-23(31)35/h7-8,14-19H,5-6,9-11H2,1-4H3,(H,28,32,34)(H,29,33,35)/t14-,15-,16+,17+,18+,19+/m0/s1
InChIKey
FLVAJOULAGGPSD-GRUVHVDGSA-N
Compound name
bis[[(2R,3S,5R)-3-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2,2,2-trichloroethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.082 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.08928 237.6
[M+Na]+ 727.07122 242.3
[M-H]- 703.07472 243.9
[M+NH4]+ 722.11582 232.9
[M+K]+ 743.04516 244.0
[M+H-H2O]+ 687.07926 227.7
[M+HCOO]- 749.08020 236.2
[M+CH3COO]- 763.09585 264.8
[M+Na-2H]- 725.05667 204.1
[M]+ 704.08145 249.1
[M]- 704.08255 249.1
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.