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

literature stripe

Patent stripe

patents stripe