CID 54691115

Schembl6176108

Structural Information

Molecular Formula

C₂₁H₂₈O₃

SMILES

CCC(C1=CC=CC=C1)C2=C(CC3(CCCCCCC3)OC2=O)O

InChI

InChI=1S/C21H28O3/c1-2-17(16-11-7-6-8-12-16)19-18(22)15-21(24-20(19)23)13-9-4-3-5-10-14-21/h6-8,11-12,17,22H,2-5,9-10,13-15H2,1H3

InChIKey

KBIPEYFWVDFJIX-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.7]tridec-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 328.20386 Da
Monoisotopic Mass: 5.6
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]+	329.21114	173.4
[M+Na]+	351.19308	176.3
[M-H]-	327.19658	176.5
[M+NH4]+	346.23768	179.5
[M+K]+	367.16702	175.8
[M+H-H2O]+	311.20112	168.6
[M+HCOO]-	373.20206	179.1
[M+CH3COO]-	387.21771	176.4
[M+Na-2H]-	349.17853	171.2
[M]+	328.20331	170.5
[M]-	328.20441	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe