CID 515653

Chembl530573

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCOC(=O)C1=CC2=C(C=C1)C3=CC=CC4=C(C=CC2=C43)C(=O)OCCCN(CC)CC

InChI

InChI=1S/C32H40N2O4/c1-5-33(6-2)18-10-20-37-31(35)23-14-15-24-25-12-9-13-26-28(17-16-27(30(25)26)29(24)22-23)32(36)38-21-11-19-34(7-3)8-4/h9,12-17,22H,5-8,10-11,18-21H2,1-4H3

InChIKey

DOWUOKXGWVHVGF-UHFFFAOYSA-N

Compound name

bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 516.2988 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]+	517.30608	236.3
[M+Na]+	539.28802	237.9
[M-H]-	515.29152	242.2
[M+NH4]+	534.33262	247.5
[M+K]+	555.26196	234.8
[M+H-H2O]+	499.29606	226.1
[M+HCOO]-	561.29700	254.2
[M+CH3COO]-	575.31265	260.9
[M+Na-2H]-	537.27347	233.5
[M]+	516.29825	247.5
[M]-	516.29935	247.5

Literature stripe

Patent stripe