CID 6857447

Beta-tocopherol

Structural Information

Molecular Formula
C28H48O2
SMILES
CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O
InChI
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
InChIKey
WGVKWNUPNGFDFJ-DQCZWYHMSA-N
Compound name
(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

73
References

23783
Patents

416.36542 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.37270 213.4
[M+Na]+ 439.35464 215.4
[M-H]- 415.35814 214.9
[M+NH4]+ 434.39924 225.5
[M+K]+ 455.32858 211.9
[M+H-H2O]+ 399.36268 206.4
[M+HCOO]- 461.36362 223.2
[M+CH3COO]- 475.37927 234.5
[M+Na-2H]- 437.34009 207.9
[M]+ 416.36487 217.5
[M]- 416.36597 217.5
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