CID 53481465

13-hydroxy-alpha-tocopherol

Structural Information

Molecular Formula
C29H50O3
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](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/t20-,21+,22?,29+/m0/s1
InChIKey
URYLCCKXLNXSRS-XIRVVSDESA-N
Compound name
(2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

9
Patents

446.376 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 220.7
[M+Na]+ 469.36522 222.5
[M-H]- 445.36872 220.9
[M+NH4]+ 464.40982 230.9
[M+K]+ 485.33916 218.8
[M+H-H2O]+ 429.37326 213.9
[M+HCOO]- 491.37420 228.7
[M+CH3COO]- 505.38985 238.4
[M+Na-2H]- 467.35067 213.7
[M]+ 446.37545 225.1
[M]- 446.37655 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.