CID 53481451

11'-carboxy-alpha-chromanol

Structural Information

Molecular Formula
C26H42O4
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)O)C(=C1O)C)C
InChI
InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28)/t17-,18+,26+/m0/s1
InChIKey
FKTCHXAVPYGOSM-CUAXAMRHSA-N
Compound name
(4R,8S)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.30832 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 207.9
[M+Na]+ 441.29754 216.8
[M+NH4]+ 436.34214 214.1
[M+K]+ 457.27148 209.3
[M-H]- 417.30104 209.1
[M+Na-2H]- 439.28299 207.9
[M]+ 418.30777 209.5
[M]- 418.30887 209.5
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.