CID 176472631

2,3,5,6-tetrahydroxy-2,6-dimethylheptan-4-one

Structural Information

Molecular Formula
C9H18O5
SMILES
CC(C)(C(C(=O)C(C(C)(C)O)O)O)O
InChI
InChI=1S/C9H18O5/c1-8(2,13)6(11)5(10)7(12)9(3,4)14/h6-7,11-14H,1-4H3
InChIKey
VOCCJXHIAWYDJX-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrahydroxy-2,6-dimethylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.11542 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.122696 145.5
[M+Na]+ 229.104638 150.0
[M-H]- 205.108144 140.3
[M+NH4]+ 224.149243 161.6
[M+K]+ 245.078578 149.8
[M+H-H2O]+ 189.112680 142.3
[M+HCOO]- 251.113621 157.6
[M+CH3COO]- 265.129271 178.8
[M+Na-2H]- 227.090086 147.3
[M]+ 206.11487142 143.9
[M]- 206.11596858 143.9
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.