CID 45479210

13'-oh-alpha-tocopherol

Structural Information

Molecular Formula
C29H50O3
SMILES
CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)CO)C(=C1O)C)C
InChI
InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3
InChIKey
URYLCCKXLNXSRS-UHFFFAOYSA-N
Compound name
2-(13-hydroxy-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

446.376 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.383276 220.7
[M+Na]+ 469.365218 222.5
[M-H]- 445.368724 220.9
[M+NH4]+ 464.409823 230.9
[M+K]+ 485.339158 218.8
[M+H-H2O]+ 429.373260 213.9
[M+HCOO]- 491.374201 228.7
[M+CH3COO]- 505.389851 238.4
[M+Na-2H]- 467.350666 213.7
[M]+ 446.37545142 225.1
[M]- 446.37654858 225.1
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.