CID 91825647

Chebi:85576

Structural Information

Molecular Formula
C19H26O4
SMILES
CC1=C(C(=C(C=C1)O)O)CCC2[C@@H]3CCC([C@]3(CCC2=O)C)O
InChI
InChI=1S/C19H26O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,17,21-23H,4-6,8-10H2,1-2H3/t13?,14-,17?,19-/m0/s1
InChIKey
XRMKFJVUFYGENU-AYSYYIBYSA-N
Compound name
(3aS,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1831 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 175.8
[M+Na]+ 341.17232 185.7
[M+NH4]+ 336.21692 184.2
[M+K]+ 357.14626 179.9
[M-H]- 317.17582 177.7
[M+Na-2H]- 339.15777 178.8
[M]+ 318.18255 177.6
[M]- 318.18365 177.6
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.