CID 53481454

11'-carboxy-gamma-tocotrienol

Structural Information

Molecular Formula
C25H36O4
SMILES
CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC(=O)O)O
InChI
InChI=1S/C25H36O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h9-10,16,26H,6-8,11-15H2,1-5H3,(H,27,28)/b17-10+,18-9+/t25-/m1/s1
InChIKey
QRIWRFHSVDRBRJ-LNRRRGPJSA-N
Compound name
(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.26135 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26863 202.0
[M+Na]+ 423.25057 210.9
[M+NH4]+ 418.29517 207.9
[M+K]+ 439.22451 203.3
[M-H]- 399.25407 202.7
[M+Na-2H]- 421.23602 202.3
[M]+ 400.26080 203.3
[M]- 400.26190 203.3
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.