CID 102060354

D-glycero-d-manno-2-octulose

Structural Information

Molecular Formula
C8H16O8
SMILES
C([C@H]([C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O)O)O
InChI
InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1
InChIKey
KSHYQYHHIKNYAY-PNAXYBNRSA-N
Compound name
(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

240.08452 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.091796 152.1
[M+Na]+ 263.073738 153.6
[M-H]- 239.077244 142.1
[M+NH4]+ 258.118343 163.6
[M+K]+ 279.047678 153.9
[M+H-H2O]+ 223.081780 147.1
[M+HCOO]- 285.082721 160.6
[M+CH3COO]- 299.098371 178.8
[M+Na-2H]- 261.059186 146.9
[M]+ 240.08397142 147.7
[M]- 240.08506858 147.7
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