CID 131769849

Alpha-tocotrienoxyl radical

Structural Information

Molecular Formula
C29H43O2
SMILES
CC1=C([C]2C(=C(C1=O)C)CCC(O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C
InChI
InChI=1S/C29H43O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+
InChIKey
LALWPXWRMGORIU-KTWAZNHYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.3263 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.33358 212.4
[M+Na]+ 446.31552 222.0
[M+NH4]+ 441.36012 219.2
[M+K]+ 462.28946 212.2
[M-H]- 422.31902 214.6
[M+Na-2H]- 444.30097 212.6
[M]+ 423.32575 214.4
[M]- 423.32685 214.4
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.