CID 53481530

7'-carboxy-alpha-tocotrienol

Structural Information

Molecular Formula
C21H30O4
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CCC(=O)O)C(=C1O)C)C
InChI
InChI=1S/C21H30O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h7,24H,6,8-12H2,1-5H3,(H,22,23)/b13-7+/t21-/m1/s1
InChIKey
UZOSSXSASNQFOI-FAKWYAOSSA-N
Compound name
(E)-7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4-methylhept-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 184.6
[M+Na]+ 369.203638 190.8
[M-H]- 345.207144 186.6
[M+NH4]+ 364.248243 199.0
[M+K]+ 385.177578 187.7
[M+H-H2O]+ 329.211680 179.1
[M+HCOO]- 391.212621 197.2
[M+CH3COO]- 405.228271 214.2
[M+Na-2H]- 367.189086 183.4
[M]+ 346.21387142 187.0
[M]- 346.21496858 187.0
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.