CID 475169

[(1r)-2-(2,4-diamino-3,4a,5,6,7,7a-hexahydro-2h-pyrrolo[3,2-b][1,4]oxazin-7-yl)-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C10H23N4O5P
SMILES
C[C@H](CC1CNC2C1OC(CN2N)N)OCP(=O)(O)O
InChI
InChI=1S/C10H23N4O5P/c1-6(18-5-20(15,16)17)2-7-3-13-10-9(7)19-8(11)4-14(10)12/h6-10,13H,2-5,11-12H2,1H3,(H2,15,16,17)/t6-,7?,8?,9?,10?/m1/s1
InChIKey
AKGUFMBIWGWIRB-VUTZLFHMSA-N
Compound name
[(2R)-1-(2,4-diamino-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b][1,4]oxazin-7-yl)propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1406 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14788 171.8
[M+Na]+ 333.12982 174.2
[M-H]- 309.13332 167.2
[M+NH4]+ 328.17442 182.3
[M+K]+ 349.10376 173.5
[M+H-H2O]+ 293.13786 162.9
[M+HCOO]- 355.13880 186.8
[M+CH3COO]- 369.15445 203.4
[M+Na-2H]- 331.11527 169.3
[M]+ 310.14005 165.8
[M]- 310.14115 165.8
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.