CID 52929835

Alhpa-tocopheronic acid

Structural Information

Molecular Formula
C16H24O5
SMILES
CC1=C(C(=C(C(=C1O)C)CCC(C)(CCC(=O)O)O)O)C
InChI
InChI=1S/C16H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h19-21H,5-8H2,1-4H3,(H,17,18)
InChIKey
SAEVUBOEVWFRFU-UHFFFAOYSA-N
Compound name
6-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-hydroxy-4-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

296.16238 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16966 169.1
[M+Na]+ 319.15160 176.2
[M-H]- 295.15510 167.9
[M+NH4]+ 314.19620 182.7
[M+K]+ 335.12554 172.9
[M+H-H2O]+ 279.15964 164.2
[M+HCOO]- 341.16058 183.8
[M+CH3COO]- 355.17623 199.7
[M+Na-2H]- 317.13705 168.1
[M]+ 296.16183 171.4
[M]- 296.16293 171.4
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