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 181.0
[M+Na]+ 355.18798 186.8
[M-H]- 331.19148 182.9
[M+NH4]+ 350.23258 195.7
[M+K]+ 371.16192 183.8
[M+H-H2O]+ 315.19602 175.4
[M+HCOO]- 377.19696 194.0
[M+CH3COO]- 391.21261 209.9
[M+Na-2H]- 353.17343 180.9
[M]+ 332.19821 182.7
[M]- 332.19931 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.