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 194.3
[M+Na]+ 499.05227 199.6
[M-H]- 475.05577 193.4
[M+NH4]+ 494.09687 198.3
[M+K]+ 515.02621 197.8
[M+H-H2O]+ 459.06031 185.4
[M+HCOO]- 521.06125 202.2
[M+CH3COO]- 535.07690 227.6
[M+Na-2H]- 497.03772 191.0
[M]+ 476.06250 200.3
[M]- 476.06360 200.3
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.