CID 445079

4-acetamido-2,4-didexoy-d-glycero-beta-d-galacto-octopyranosylphosphonic acid

Structural Information

Molecular Formula
C10H20NO9P
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@H](O[C@H]1[C@@H]([C@@H](CO)O)O)P(=O)(O)O)O
InChI
InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1
InChIKey
QITAGYVZDNZULE-HDBWYCHPSA-N
Compound name
[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.08755 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09483 171.8
[M+Na]+ 352.07677 173.2
[M-H]- 328.08027 166.0
[M+NH4]+ 347.12137 179.8
[M+K]+ 368.05071 174.3
[M+H-H2O]+ 312.08481 164.0
[M+HCOO]- 374.08575 185.1
[M+CH3COO]- 388.10140 199.5
[M+Na-2H]- 350.06222 168.1
[M]+ 329.08700 167.9
[M]- 329.08810 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.