CID 443262

Mannosylglycerate

Structural Information

Molecular Formula
C9H16O9
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(CO)C(=O)O)O)O)O)O
InChI
InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4?,5-,6+,7+,9-/m1/s1
InChIKey
DDXCFDOPXBPUJC-WEDYNZIRSA-N
Compound name
3-hydroxy-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

41
References

104
Patents

268.07944 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08672 154.1
[M+Na]+ 291.06866 158.1
[M-H]- 267.07216 150.0
[M+NH4]+ 286.11326 164.8
[M+K]+ 307.04260 158.5
[M+H-H2O]+ 251.07670 148.7
[M+HCOO]- 313.07764 164.0
[M+CH3COO]- 327.09329 185.0
[M+Na-2H]- 289.05411 152.9
[M]+ 268.07889 152.0
[M]- 268.07999 152.0
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