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]+ 287.16418 167.1
[M+Na]+ 309.14612 171.5
[M-H]- 285.14962 172.9
[M+NH4]+ 304.19072 181.4
[M+K]+ 325.12006 168.6
[M+H-H2O]+ 269.15416 159.4
[M+HCOO]- 331.15510 181.4
[M+CH3COO]- 345.17075 200.5
[M+Na-2H]- 307.13157 169.2
[M]+ 286.15635 163.4
[M]- 286.15745 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.