CID 122706495

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

Structural Information

Molecular Formula
C8H19NO18P4
SMILES
C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(CNCC(=O)O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C8H19NO18P4/c10-5(11)1-9-3-28(14,15)25-8-7(13)6(12)4(24-8)2-23-30(19,20)27-31(21,22)26-29(16,17)18/h4,6-9,12-13H,1-3H2,(H,10,11)(H,14,15)(H,19,20)(H,21,22)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey
NCHGZIFMJYCSRJ-XVFCMESISA-N
Compound name
2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-hydroxyphosphoryl]methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

540.95526 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.96254 193.7
[M+Na]+ 563.94448 196.8
[M+NH4]+ 558.98908 193.9
[M+K]+ 579.91842 195.9
[M-H]- 539.94798 186.7
[M+Na-2H]- 561.92993 194.9
[M]+ 540.95471 191.5
[M]- 540.95581 191.5
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.