CID 122706110

Alpha-d-ribose-1-[n-(phosphonomethyl)glycine] 5-phosphate

Structural Information

Molecular Formula
C8H17NO12P2
SMILES
C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(CNCC(=O)O)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C8H17NO12P2/c10-5(11)1-9-3-22(14,15)21-8-7(13)6(12)4(20-8)2-19-23(16,17)18/h4,6-9,12-13H,1-3H2,(H,10,11)(H,14,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey
QNFDONCAERINNR-XVFCMESISA-N
Compound name
2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-hydroxyphosphoryl]methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

381.0226 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.02988 173.1
[M+Na]+ 404.01182 174.5
[M-H]- 380.01532 184.2
[M+NH4]+ 399.05642 177.8
[M+K]+ 419.98576 177.3
[M+H-H2O]+ 364.01986 163.6
[M+HCOO]- 426.02080 197.7
[M+CH3COO]- 440.03645 206.0
[M+Na-2H]- 401.99727 174.1
[M]+ 381.02205 173.0
[M]- 381.02315 173.0
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.