CID 176472656

5,6-dihydroxy-2,6-dimethylheptanoic acid

Structural Information

Molecular Formula
C9H18O4
SMILES
CC(CCC(C(C)(C)O)O)C(=O)O
InChI
InChI=1S/C9H18O4/c1-6(8(11)12)4-5-7(10)9(2,3)13/h6-7,10,13H,4-5H2,1-3H3,(H,11,12)
InChIKey
YLTLNSRBXYHHTK-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-2,6-dimethylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.12051 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.127786 144.4
[M+Na]+ 213.109728 149.1
[M-H]- 189.113234 140.4
[M+NH4]+ 208.154333 161.9
[M+K]+ 229.083668 148.6
[M+H-H2O]+ 173.117770 140.5
[M+HCOO]- 235.118711 159.4
[M+CH3COO]- 249.134361 178.5
[M+Na-2H]- 211.095176 145.4
[M]+ 190.11996142 143.8
[M]- 190.12105858 143.8
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.