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]+ 405.29994 205.0
[M+Na]+ 427.28188 207.8
[M-H]- 403.28538 205.6
[M+NH4]+ 422.32648 216.5
[M+K]+ 443.25582 204.9
[M+H-H2O]+ 387.28992 198.5
[M+HCOO]- 449.29086 214.9
[M+CH3COO]- 463.30651 226.9
[M+Na-2H]- 425.26733 201.0
[M]+ 404.29211 208.4
[M]- 404.29321 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.