CID 464615

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

Structural Information

Molecular Formula
C26H32F3N4O14P
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(F)(F)F)OC(=O)C
InChI
InChI=1S/C26H32F3N4O14P/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
FYRWQNVGHCGNIA-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-trifluoroethoxy)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

712.16046 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.16774 238.6
[M+Na]+ 735.14968 242.5
[M-H]- 711.15318 235.4
[M+NH4]+ 730.19428 238.8
[M+K]+ 751.12362 233.6
[M+H-H2O]+ 695.15772 224.2
[M+HCOO]- 757.15866 240.6
[M+CH3COO]- 771.17431 273.2
[M+Na-2H]- 733.13513 239.9
[M]+ 712.15991 240.9
[M]- 712.16101 240.9
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.