CID 15942880

3-deoxy-8-o-phosphono-d-manno-oct-2-ulosonic acid

Structural Information

Molecular Formula
C8H15O11P
SMILES
C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
InChIKey
RTNBXJBOAIDPME-SHUUEZRQSA-N
Compound name
(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-phosphonooxyoctanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

78
Patents

318.0352 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04248 168.3
[M+Na]+ 341.02442 168.6
[M-H]- 317.02792 171.5
[M+NH4]+ 336.06902 168.0
[M+K]+ 356.99836 161.0
[M+H-H2O]+ 301.03246 156.1
[M+HCOO]- 363.03340 165.5
[M+CH3COO]- 377.04905 191.6
[M+Na-2H]- 339.00987 157.8
[M]+ 318.03465 162.0
[M]- 318.03575 162.0
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

patents stripe