CID 447811

1-deoxy-6-o-phosphono-1-[(phosphonomethyl)amino]-l-threo-hexitol

Structural Information

Molecular Formula
C7H19NO11P2
SMILES
C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O
InChI
InChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1
InChIKey
YAEYOLVKVWEHNB-DBRKOABJSA-N
Compound name
[[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexyl]amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.04333 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.05061 175.0
[M+Na]+ 378.03255 172.9
[M-H]- 354.03605 178.1
[M+NH4]+ 373.07715 170.0
[M+K]+ 394.00649 163.9
[M+H-H2O]+ 338.04059 153.2
[M+HCOO]- 400.04153 173.9
[M+CH3COO]- 414.05718 199.1
[M+Na-2H]- 376.01800 159.3
[M]+ 355.04278 165.0
[M]- 355.04388 165.0
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.