CID 54708746

6,7,8,9-tetrahydro-4-hydroxy-3-(1-phenylpropyl)cyclohepta[b]pyran-2-one

Structural Information

Molecular Formula
C19H22O3
SMILES
CC[C@@H](C1=CC=CC=C1)C2=C(C3=C(CCCCC3)OC2=O)O
InChI
InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
InChIKey
YKJXQZGJGDTEOC-AWEZNQCLSA-N
Compound name
4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1569 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 167.1
[M+Na]+ 321.14612 171.9
[M-H]- 297.14962 174.7
[M+NH4]+ 316.19072 180.5
[M+K]+ 337.12006 173.3
[M+H-H2O]+ 281.15416 161.5
[M+HCOO]- 343.15510 183.7
[M+CH3COO]- 357.17075 177.6
[M+Na-2H]- 319.13157 170.4
[M]+ 298.15635 163.8
[M]- 298.15745 163.8
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.