CID 54691110

Schembl6172876

Structural Information

Molecular Formula

C₂₀H₂₄O₃

SMILES

C=CC(C1=CC=CC=C1)C2=C(CC3(CCCCCC3)OC2=O)O

InChI

InChI=1S/C20H24O3/c1-2-16(15-10-6-5-7-11-15)18-17(21)14-20(23-19(18)22)12-8-3-4-9-13-20/h2,5-7,10-11,16,21H,1,3-4,8-9,12-14H2

InChIKey

CKGWPTXXIMSSMS-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(1-phenylprop-2-enyl)-1-oxaspiro[5.6]dodec-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 312.17255 Da
Monoisotopic Mass: 4.7
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]+	313.17983	173.2
[M+Na]+	335.16177	175.4
[M-H]-	311.16527	180.8
[M+NH4]+	330.20637	186.4
[M+K]+	351.13571	175.9
[M+H-H2O]+	295.16981	166.6
[M+HCOO]-	357.17075	186.9
[M+CH3COO]-	371.18640	182.0
[M+Na-2H]-	333.14722	174.5
[M]+	312.17200	164.6
[M]-	312.17310	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe