CID 67764516

Alpha-tocopheronic acid

Structural Information

Molecular Formula
C16H22O5
SMILES
CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCC(=O)O)O)C
InChI
InChI=1S/C16H22O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h21H,5-8H2,1-4H3,(H,17,18)
InChIKey
LRYFTDGIIUTFFA-UHFFFAOYSA-N
Compound name
4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

294.14673 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15401 165.1
[M+Na]+ 317.13595 172.8
[M-H]- 293.13945 166.4
[M+NH4]+ 312.18055 180.0
[M+K]+ 333.10989 170.1
[M+H-H2O]+ 277.14399 160.2
[M+HCOO]- 339.14493 181.9
[M+CH3COO]- 353.16058 203.0
[M+Na-2H]- 315.12140 164.5
[M]+ 294.14618 168.5
[M]- 294.14728 168.5
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.