CID 176472644

3,7-dihydroxy-3,7-dimethyloctanoic acid

Structural Information

Molecular Formula
C10H20O4
SMILES
CC(C)(CCCC(C)(CC(=O)O)O)O
InChI
InChI=1S/C10H20O4/c1-9(2,13)5-4-6-10(3,14)7-8(11)12/h13-14H,4-7H2,1-3H3,(H,11,12)
InChIKey
XEMLQTUQUBRUKS-UHFFFAOYSA-N
Compound name
3,7-dihydroxy-3,7-dimethyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.13615 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.143426 148.6
[M+Na]+ 227.125368 153.6
[M-H]- 203.128874 144.5
[M+NH4]+ 222.169973 165.7
[M+K]+ 243.099308 152.3
[M+H-H2O]+ 187.133410 145.0
[M+HCOO]- 249.134351 163.6
[M+CH3COO]- 263.150001 180.2
[M+Na-2H]- 225.110816 152.5
[M]+ 204.13560142 149.1
[M]- 204.13669858 149.1
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.