CID 474477

Schembl7433738

Structural Information

Molecular Formula
C20H22O4
SMILES
C1C(=O)CC(C(C1(CC2=CC=CC=C2)O)O)(CC3=CC=CC=C3)O
InChI
InChI=1S/C20H22O4/c21-17-13-19(23,11-15-7-3-1-4-8-15)18(22)20(24,14-17)12-16-9-5-2-6-10-16/h1-10,18,22-24H,11-14H2
InChIKey
LGJOEOYUZIJXSI-UHFFFAOYSA-N
Compound name
3,5-dibenzyl-3,4,5-trihydroxycyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.1518 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 178.5
[M+Na]+ 349.14102 184.3
[M-H]- 325.14452 184.1
[M+NH4]+ 344.18562 193.9
[M+K]+ 365.11496 179.1
[M+H-H2O]+ 309.14906 170.9
[M+HCOO]- 371.15000 194.3
[M+CH3COO]- 385.16565 200.1
[M+Na-2H]- 347.12647 181.7
[M]+ 326.15125 174.4
[M]- 326.15235 174.4
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