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]+ 347.22170 184.6
[M+Na]+ 369.20364 190.8
[M-H]- 345.20714 186.6
[M+NH4]+ 364.24824 199.0
[M+K]+ 385.17758 187.7
[M+H-H2O]+ 329.21168 179.1
[M+HCOO]- 391.21262 197.2
[M+CH3COO]- 405.22827 214.2
[M+Na-2H]- 367.18909 183.4
[M]+ 346.21387 187.0
[M]- 346.21497 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.