CID 10265808

Dihydroyashabushiketol

Structural Information

Molecular Formula
C19H22O2
SMILES
C1=CC=C(C=C1)CC[C@@H](CC(=O)CCC2=CC=CC=C2)O
InChI
InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m0/s1
InChIKey
CCNKTMMNRPJQHV-SFHVURJKSA-N
Compound name
(5S)-5-hydroxy-1,7-diphenylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

282.162 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16928 169.5
[M+Na]+ 305.15122 173.1
[M-H]- 281.15472 173.6
[M+NH4]+ 300.19582 183.8
[M+K]+ 321.12516 168.5
[M+H-H2O]+ 265.15926 161.4
[M+HCOO]- 327.16020 189.3
[M+CH3COO]- 341.17585 199.3
[M+Na-2H]- 303.13667 171.9
[M]+ 282.16145 169.3
[M]- 282.16255 169.3
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

patents stripe