CID 443242

2-(alpha-d-mannosyl)-3-phosphonatoglycerate(3-)

Structural Information

Molecular Formula
C9H17O12P
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O
InChI
InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4?,5-,6+,7+,9-/m1/s1
InChIKey
RJDBNSZFZDWPFL-WEDYNZIRSA-N
Compound name
3-phosphonooxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

348.04578 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05306 167.7
[M+Na]+ 371.03500 170.0
[M-H]- 347.03850 160.8
[M+NH4]+ 366.07960 174.4
[M+K]+ 387.00894 172.3
[M+H-H2O]+ 331.04304 159.8
[M+HCOO]- 393.04398 180.2
[M+CH3COO]- 407.05963 197.8
[M+Na-2H]- 369.02045 165.6
[M]+ 348.04523 167.9
[M]- 348.04633 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.