CID 53481532

7'-carboxy-gamma-tocotrienol

Structural Information

Molecular Formula
C20H28O4
SMILES
CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CCC(=O)O)O
InChI
InChI=1S/C20H28O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h6,12,21H,5,7-11H2,1-4H3,(H,22,23)/b13-6+/t20-/m1/s1
InChIKey
NECINJBBPZOJSN-QARGNGGGSA-N
Compound name
(E)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4-methylhept-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 181.2
[M+Na]+ 355.18798 191.5
[M+NH4]+ 350.23258 188.4
[M+K]+ 371.16192 184.3
[M-H]- 331.19148 182.6
[M+Na-2H]- 353.17343 183.2
[M]+ 332.19821 183.0
[M]- 332.19931 183.0
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.