CID 54691025

Schembl7821463

Structural Information

Molecular Formula

SMILES

CCC(C1=CC=CC=C1)C2=C(C3=C(C(CCCCC3)CC4=CC=CC=C4)OC2=O)O

InChI

InChI=1S/C27H30O3/c1-2-22(20-14-8-4-9-15-20)24-25(28)23-17-11-5-10-16-21(26(23)30-27(24)29)18-19-12-6-3-7-13-19/h3-4,6-9,12-15,21-22,28H,2,5,10-11,16-18H2,1H3

InChIKey

PTKZZCDYYWJZHR-UHFFFAOYSA-N

Compound name

10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 402.21948 Da
Monoisotopic Mass: 6.5
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]+	403.22676	179.4
[M+Na]+	425.20870	182.9
[M-H]-	401.21220	183.3
[M+NH4]+	420.25330	183.6
[M+K]+	441.18264	181.3
[M+H-H2O]+	385.21674	173.7
[M+HCOO]-	447.21768	185.8
[M+CH3COO]-	461.23333	182.1
[M+Na-2H]-	423.19415	177.1
[M]+	402.21893	178.3
[M]-	402.22003	178.3

Literature stripe

Patent stripe