CID 53481453

11'-carboxy-gamma-chromanol

Structural Information

Molecular Formula
C25H40O4
SMILES
CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)O)O
InChI
InChI=1S/C25H40O4/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/h16-18,26H,6-15H2,1-5H3,(H,27,28)/t17-,18+,25+/m0/s1
InChIKey
IITULCXNOMOXAH-YYULODDRSA-N
Compound name
(4R,8S)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.29266 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.299936 205.0
[M+Na]+ 427.281878 207.8
[M-H]- 403.285384 205.6
[M+NH4]+ 422.326483 216.5
[M+K]+ 443.255818 204.9
[M+H-H2O]+ 387.289920 198.5
[M+HCOO]- 449.290861 214.9
[M+CH3COO]- 463.306511 226.9
[M+Na-2H]- 425.267326 201.0
[M]+ 404.29211142 208.4
[M]- 404.29320858 208.4
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.