CID 209850

Brn 0728101

Structural Information

Molecular Formula
C14H23Cl2N4O8P
SMILES
CCC(CCl)N(CCCl)P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)O)O
InChI
InChI=1S/C14H23Cl2N4O8P/c1-2-8(5-16)19(4-3-15)29(25,26)27-7-9-11(22)12(23)13(28-9)20-14(24)18-10(21)6-17-20/h6,8-9,11-13,22-23H,2-5,7H2,1H3,(H,25,26)(H,18,21,24)/t8?,9-,11-,12-,13-/m1/s1
InChIKey
DTWAOMIQHVDFLH-CERRTDSGSA-N
Compound name
N-(1-chlorobutan-2-yl)-N-(2-chloroethyl)-[[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.06305 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.07033 196.8
[M+Na]+ 499.05227 202.8
[M+NH4]+ 494.09687 196.6
[M+K]+ 515.02621 205.2
[M-H]- 475.05577 193.3
[M+Na-2H]- 497.03772 194.7
[M]+ 476.06250 196.2
[M]- 476.06360 196.2
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.