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]+ 373.23735 192.9
[M+Na]+ 395.21929 197.5
[M-H]- 371.22279 194.3
[M+NH4]+ 390.26389 205.9
[M+K]+ 411.19323 193.8
[M+H-H2O]+ 355.22733 187.1
[M+HCOO]- 417.22827 204.0
[M+CH3COO]- 431.24392 218.4
[M+Na-2H]- 393.20474 190.2
[M]+ 372.22952 194.2
[M]- 372.23062 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.