CID 54691089

4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one

Structural Information

Molecular Formula
C18H22O3
SMILES
CCC(C1=CC=CC=C1)C2=C(C3CCCCC3OC2=O)O
InChI
InChI=1S/C18H22O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-5,8-9,13-15,19H,2,6-7,10-11H2,1H3
InChIKey
VDENXXGFNPBDRP-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.1569 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 167.1
[M+Na]+ 309.146118 171.5
[M-H]- 285.149624 172.9
[M+NH4]+ 304.190723 181.4
[M+K]+ 325.120058 168.6
[M+H-H2O]+ 269.154160 159.4
[M+HCOO]- 331.155101 181.4
[M+CH3COO]- 345.170751 200.5
[M+Na-2H]- 307.131566 169.2
[M]+ 286.15635142 163.4
[M]- 286.15744858 163.4
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.