CID 12444428

Beta-tocopheryl quinone

Structural Information

Molecular Formula
C28H48O3
SMILES
CC1=CC(=O)C(=C(C1=O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C
InChI
InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-24(6)26(29)19-23(5)27(25)30/h19-22,31H,8-18H2,1-7H3
InChIKey
ITLZIXCIULJMPV-UHFFFAOYSA-N
Compound name
3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

432.36035 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.36763 214.1
[M+Na]+ 455.34957 215.8
[M-H]- 431.35307 214.3
[M+NH4]+ 450.39417 224.0
[M+K]+ 471.32351 211.5
[M+H-H2O]+ 415.35761 207.3
[M+HCOO]- 477.35855 225.8
[M+CH3COO]- 491.37420 237.9
[M+Na-2H]- 453.33502 205.9
[M]+ 432.35980 219.9
[M]- 432.36090 219.9
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