CID 54691111

Schembl6175954

Structural Information

Molecular Formula

C₁₉H₂₂O₄

SMILES

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

InChI

InChI=1S/C19H22O4/c1-2-15(13-6-4-3-5-7-13)17-16(21)12-19(23-18(17)22)10-8-14(20)9-11-19/h3-7,15,21H,2,8-12H2,1H3

InChIKey

ZIKPPEDZEZAZPF-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 314.1518 Da
Monoisotopic Mass: 2.9
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]+	315.159076	173.8
[M+Na]+	337.141018	178.6
[M-H]-	313.144524	181.0
[M+NH4]+	332.185623	188.1
[M+K]+	353.114958	176.0
[M+H-H2O]+	297.149060	165.9
[M+HCOO]-	359.150001	188.3
[M+CH3COO]-	373.165651	203.4
[M+Na-2H]-	335.126466	175.5
[M]+	314.15125142	169.6
[M]-	314.15234858	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe