CID 475168

[(1r)-2-(5,7-diamino-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridin-3-yl)-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C11H25N4O4P
SMILES
C[C@H](CC1CNC2C1CC(CN2N)N)OCP(=O)(O)O
InChI
InChI=1S/C11H25N4O4P/c1-7(19-6-20(16,17)18)2-8-4-14-11-10(8)3-9(12)5-15(11)13/h7-11,14H,2-6,12-13H2,1H3,(H2,16,17,18)/t7-,8?,9?,10?,11?/m1/s1
InChIKey
KVOGFXXNFMBDGG-MKMHIBQSSA-N
Compound name
[(2R)-1-(5,7-diamino-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.16135 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16863 171.7
[M+Na]+ 331.15057 173.8
[M-H]- 307.15407 166.3
[M+NH4]+ 326.19517 183.7
[M+K]+ 347.12451 171.6
[M+H-H2O]+ 291.15861 163.0
[M+HCOO]- 353.15955 187.2
[M+CH3COO]- 367.17520 203.7
[M+Na-2H]- 329.13602 168.0
[M]+ 308.16080 164.1
[M]- 308.16190 164.1
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.