CID 474920

Chembl93117

Structural Information

Molecular Formula
C22H26O4
SMILES
C1C(=O)C[C@@](C([C@]1(CC2=CC=CC=C2)CO)O)(CC3=CC=CC=C3)CO
InChI
InChI=1S/C22H26O4/c23-15-21(11-17-7-3-1-4-8-17)13-19(25)14-22(16-24,20(21)26)12-18-9-5-2-6-10-18/h1-10,20,23-24,26H,11-16H2/t21-,22-/m0/s1
InChIKey
LQEFGOXOQQVKIE-VXKWHMMOSA-N
Compound name
(3S,5S)-3,5-dibenzyl-4-hydroxy-3,5-bis(hydroxymethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

354.1831 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 187.0
[M+Na]+ 377.17232 191.9
[M-H]- 353.17582 192.1
[M+NH4]+ 372.21692 201.2
[M+K]+ 393.14626 186.3
[M+H-H2O]+ 337.18036 179.0
[M+HCOO]- 399.18130 202.1
[M+CH3COO]- 413.19695 206.0
[M+Na-2H]- 375.15777 189.2
[M]+ 354.18255 183.5
[M]- 354.18365 183.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe