CID 53481537

9'-carboxy-gamma-tocotrienol

Structural Information

Molecular Formula
C23H32O4
SMILES
CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/C(=O)O)O
InChI
InChI=1S/C23H32O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h9-10,14,24H,6-8,11-13H2,1-5H3,(H,25,26)/b15-9+,16-10+/t23-/m1/s1
InChIKey
QSRURDPJEKTSFH-ODPFLYRHSA-N
Compound name
(2E,6E)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.23007 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.237346 192.9
[M+Na]+ 395.219288 197.5
[M-H]- 371.222794 194.3
[M+NH4]+ 390.263893 205.9
[M+K]+ 411.193228 193.8
[M+H-H2O]+ 355.227330 187.1
[M+HCOO]- 417.228271 204.0
[M+CH3COO]- 431.243921 218.4
[M+Na-2H]- 393.204736 190.2
[M]+ 372.22952142 194.2
[M]- 372.23061858 194.2
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.