CID 10320624

Gamma-tocopheryl quinone

Structural Information

Molecular Formula
C28H48O3
SMILES
CC1=C(C(=O)C(=CC1=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)18-16-25-19-26(29)23(5)24(6)27(25)30/h19-22,31H,8-18H2,1-7H3
InChIKey
XEXGHDCZBILZDD-UHFFFAOYSA-N
Compound name
5-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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

No patent data available for this compound.