CID 54691116

Schembl6175696

Structural Information

Molecular Formula

C₁₈H₂₀O₄

SMILES

C=CC(C1=CC=CC=C1)C2=C(CC3(CCOCC3)OC2=O)O

InChI

InChI=1S/C18H20O4/c1-2-14(13-6-4-3-5-7-13)16-15(19)12-18(22-17(16)20)8-10-21-11-9-18/h2-7,14,19H,1,8-12H2

InChIKey

FFYDPYALJGEZKI-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(1-phenylprop-2-enyl)-1,9-dioxaspiro[5.5]undec-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 300.13617 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.143446	170.3
[M+Na]+	323.125388	174.8
[M-H]-	299.128894	178.1
[M+NH4]+	318.169993	183.6
[M+K]+	339.099328	173.4
[M+H-H2O]+	283.133430	162.5
[M+HCOO]-	345.134371	184.3
[M+CH3COO]-	359.150021	199.5
[M+Na-2H]-	321.110836	173.9
[M]+	300.13562142	166.0
[M]-	300.13671858	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe