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]+ 333.206036 181.0
[M+Na]+ 355.187978 186.8
[M-H]- 331.191484 182.9
[M+NH4]+ 350.232583 195.7
[M+K]+ 371.161918 183.8
[M+H-H2O]+ 315.196020 175.4
[M+HCOO]- 377.196961 194.0
[M+CH3COO]- 391.212611 209.9
[M+Na-2H]- 353.173426 180.9
[M]+ 332.19821142 182.7
[M]- 332.19930858 182.7
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.