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

29
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 168.2
[M+Na]+ 317.13595 177.7
[M+NH4]+ 312.18055 172.4
[M+K]+ 333.10989 174.4
[M-H]- 293.13945 166.2
[M+Na-2H]- 315.12140 169.0
[M]+ 294.14618 168.6
[M]- 294.14728 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe