CID 85748103

Ns00133371

Structural Information

Molecular Formula
C15H22O6
SMILES
CC1=C(C(=C(C(=C1O)OCCCC(C)(C)C(=O)O)C)O)O
InChI
InChI=1S/C15H22O6/c1-8-10(16)11(17)9(2)13(12(8)18)21-7-5-6-15(3,4)14(19)20/h16-18H,5-7H2,1-4H3,(H,19,20)
InChIKey
GHCGTNFJCMBIJN-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-(2,4,5-trihydroxy-3,6-dimethylphenoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.14163 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.148906 167.2
[M+Na]+ 321.130848 174.5
[M-H]- 297.134354 166.1
[M+NH4]+ 316.175453 180.5
[M+K]+ 337.104788 172.1
[M+H-H2O]+ 281.138890 162.2
[M+HCOO]- 343.139831 182.4
[M+CH3COO]- 357.155481 199.0
[M+Na-2H]- 319.116296 166.9
[M]+ 298.14108142 170.6
[M]- 298.14217858 170.6
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.