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 181.1
[M+Na]+ 547.94952 184.6
[M-H]- 523.95302 182.9
[M+NH4]+ 542.99412 182.1
[M+K]+ 563.92346 182.4
[M+H-H2O]+ 507.95756 170.2
[M+HCOO]- 569.95850 185.4
[M+CH3COO]- 583.97415 230.3
[M+Na-2H]- 545.93497 191.1
[M]+ 524.95975 165.4
[M]- 524.96085 165.4
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.