CID 453454

.beta.,.gamma.-cf2-azttp

Structural Information

Molecular Formula
C11H16F2N5O12P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C11H16F2N5O12P3/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(29-8)4-28-33(26,27)30-32(24,25)11(12,13)31(21,22)23/h3,6-8H,2,4H2,1H3,(H,24,25)(H,26,27)(H,15,19,20)(H2,21,22,23)/t6-,7+,8+/m0/s1
InChIKey
JUUPLNBGGKLDFT-XLPZGREQSA-N
Compound name
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.9976 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.00488 200.3
[M+Na]+ 563.98682 206.0
[M-H]- 539.99032 223.8
[M+NH4]+ 559.03142 217.1
[M+K]+ 579.96076 200.6
[M+H-H2O]+ 523.99486 188.2
[M+HCOO]- 585.99580 239.6
[M+CH3COO]- 600.01145 233.3
[M+Na-2H]- 561.97227 216.0
[M]+ 540.99705 207.9
[M]- 540.99815 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.