CID 122706419

Alpha-d-ribose 1-(acetamidomethylphosphonate) 5-triphosphate

Structural Information

Molecular Formula
C8H19NO17P4
SMILES
CC(=O)NCP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C8H19NO17P4/c1-4(10)9-3-27(13,14)24-8-7(12)6(11)5(23-8)2-22-29(18,19)26-30(20,21)25-28(15,16)17/h5-8,11-12H,2-3H2,1H3,(H,9,10)(H,13,14)(H,18,19)(H,20,21)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1
InChIKey
UJJCYPNOUDIVGM-WCTZXXKLSA-N
Compound name
acetamidomethyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

524.9603 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.96758 191.6
[M+Na]+ 547.94952 194.6
[M+NH4]+ 542.99412 191.7
[M+K]+ 563.92346 193.7
[M-H]- 523.95302 184.4
[M+Na-2H]- 545.93497 192.5
[M]+ 524.95975 189.2
[M]- 524.96085 189.2
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.