CID 10869261

3-deoxy-d-glycero-beta-d-galacto-nonulosonate

Structural Information

Molecular Formula
C9H16O9
SMILES
C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKey
CLRLHXKNIYJWAW-YOQZMRDMSA-N
Compound name
(2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

268.07944 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08672 155.1
[M+Na]+ 291.06866 158.6
[M-H]- 267.07216 149.5
[M+NH4]+ 286.11326 166.8
[M+K]+ 307.04260 159.1
[M+H-H2O]+ 251.07670 151.3
[M+HCOO]- 313.07764 162.5
[M+CH3COO]- 327.09329 182.4
[M+Na-2H]- 289.05411 154.3
[M]+ 268.07889 150.7
[M]- 268.07999 150.7
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