CID 176472585

2,6,7-trihydroxy-7-methyloctanoic acid

Structural Information

Molecular Formula
C9H18O5
SMILES
CC(C)(C(CCCC(C(=O)O)O)O)O
InChI
InChI=1S/C9H18O5/c1-9(2,14)7(11)5-3-4-6(10)8(12)13/h6-7,10-11,14H,3-5H2,1-2H3,(H,12,13)
InChIKey
PKCMPQOIRLODEP-UHFFFAOYSA-N
Compound name
2,6,7-trihydroxy-7-methyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.11542 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.122696 147.7
[M+Na]+ 229.104638 151.8
[M-H]- 205.108144 142.1
[M+NH4]+ 224.149243 163.6
[M+K]+ 245.078578 151.0
[M+H-H2O]+ 189.112680 143.7
[M+HCOO]- 251.113621 161.3
[M+CH3COO]- 265.129271 178.3
[M+Na-2H]- 227.090086 148.2
[M]+ 206.11487142 146.6
[M]- 206.11596858 146.6
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.