CID 20717005

Schembl7688629

Structural Information

Molecular Formula
C9H16O7
SMILES
CC(C)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C9H16O7/c1-3(2)15-9-6(12)4(10)5(11)7(16-9)8(13)14/h3-7,9-12H,1-2H3,(H,13,14)/t4-,5-,6+,7-,9?/m0/s1
InChIKey
ZCIAYIYCMGRNQL-UBQDNYDRSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

236.0896 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09688 148.7
[M+Na]+ 259.07882 154.2
[M-H]- 235.08232 147.6
[M+NH4]+ 254.12342 162.6
[M+K]+ 275.05276 154.8
[M+H-H2O]+ 219.08686 143.8
[M+HCOO]- 281.08780 161.5
[M+CH3COO]- 295.10345 184.0
[M+Na-2H]- 257.06427 148.3
[M]+ 236.08905 147.4
[M]- 236.09015 147.4
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.