CID 515401

Schembl11729199

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCCC(=O)C2=CC3=C(C=C2)OC4=C(C3)C=C(C=C4)C(=O)CCCN5CCCCC5

InChI

InChI=1S/C31H40N2O3/c34-28(9-7-19-32-15-3-1-4-16-32)24-11-13-30-26(21-24)23-27-22-25(12-14-31(27)36-30)29(35)10-8-20-33-17-5-2-6-18-33/h11-14,21-22H,1-10,15-20,23H2

InChIKey

YLZJXKRNYXKCOV-UHFFFAOYSA-N

Compound name

4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)-9H-xanthen-2-yl]butan-1-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 6
Patents: 488.3039 Da
Monoisotopic Mass: 5.2
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]+	489.31118	223.2
[M+Na]+	511.29312	220.8
[M-H]-	487.29662	227.6
[M+NH4]+	506.33772	225.8
[M+K]+	527.26706	215.1
[M+H-H2O]+	471.30116	208.8
[M+HCOO]-	533.30210	226.9
[M+CH3COO]-	547.31775	225.6
[M+Na-2H]-	509.27857	219.3
[M]+	488.30335	216.0
[M]-	488.30445	216.0

Literature stripe

Patent stripe