CID 52929836

Simon metabolite

Structural Information

Molecular Formula
C16H22O4
SMILES
CC1=C(C(=C(C(=C1O)C)CCC2(CCC(=O)O2)C)O)C
InChI
InChI=1S/C16H22O4/c1-9-10(2)15(19)12(11(3)14(9)18)5-7-16(4)8-6-13(17)20-16/h18-19H,5-8H2,1-4H3
InChIKey
AHKCSBSOCDKWLH-UHFFFAOYSA-N
Compound name
5-[2-(2,5-dihydroxy-3,4,6-trimethylphenyl)ethyl]-5-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

278.1518 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 161.6
[M+Na]+ 301.14102 171.0
[M-H]- 277.14452 167.4
[M+NH4]+ 296.18562 180.0
[M+K]+ 317.11496 168.4
[M+H-H2O]+ 261.14906 157.3
[M+HCOO]- 323.15000 180.3
[M+CH3COO]- 337.16565 198.0
[M+Na-2H]- 299.12647 162.0
[M]+ 278.15125 164.2
[M]- 278.15235 164.2
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

patents stripe