CID 464617

Di[3'-n3-dt]-5',5''-(2,2,2-tri-fet)mp

Structural Information

Molecular Formula
C22H26F3N10O10P
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)N=[N+]=[N-])OCC(F)(F)F)N=[N+]=[N-]
InChI
InChI=1S/C22H26F3N10O10P/c1-10-5-34(20(38)28-18(10)36)16-3-12(30-32-26)14(44-16)7-41-46(40,43-9-22(23,24)25)42-8-15-13(31-33-27)4-17(45-15)35-6-11(2)19(37)29-21(35)39/h5-6,12-17H,3-4,7-9H2,1-2H3,(H,28,36,38)(H,29,37,39)/t12-,13-,14+,15+,16+,17+/m0/s1
InChIKey
JQQZFCXEXOUQPI-ZDGDKENJSA-N
Compound name
bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2,2,2-trifluoroethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.1523 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.15958 241.8
[M+Na]+ 701.14152 246.2
[M-H]- 677.14502 240.3
[M+NH4]+ 696.18612 245.3
[M+K]+ 717.11546 244.9
[M+H-H2O]+ 661.14956 231.3
[M+HCOO]- 723.15050 246.8
[M+CH3COO]- 737.16615 267.4
[M+Na-2H]- 699.12697 267.6
[M]+ 678.15175 275.5
[M]- 678.15285 275.5
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.