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 209.8
[M+Na]+ 446.31552 213.2
[M-H]- 422.31902 212.8
[M+NH4]+ 441.36012 222.4
[M+K]+ 462.28946 208.1
[M+H-H2O]+ 406.32356 203.3
[M+HCOO]- 468.32450 220.2
[M+CH3COO]- 482.34015 236.8
[M+Na-2H]- 444.30097 203.2
[M]+ 423.32575 212.0
[M]- 423.32685 212.0
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.