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]+ 299.164176 167.1
[M+Na]+ 321.146118 171.9
[M-H]- 297.149624 174.7
[M+NH4]+ 316.190723 180.5
[M+K]+ 337.120058 173.3
[M+H-H2O]+ 281.154160 161.5
[M+HCOO]- 343.155101 183.7
[M+CH3COO]- 357.170751 177.6
[M+Na-2H]- 319.131566 170.4
[M]+ 298.15635142 163.8
[M]- 298.15744858 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.