PubChemLite - Bis[3-(diallylamino)propyl] fluoranthene-3,8-dicarboxylate (C36H40N2O4)

Structural Information

Molecular Formula

SMILES

C=CCN(CCCOC(=O)C1=CC2=C(C=C1)C3=C4C2=CC=CC4=C(C=C3)C(=O)OCCCN(CC=C)CC=C)CC=C

InChI

InChI=1S/C36H40N2O4/c1-5-18-37(19-6-2)22-10-24-41-35(39)27-14-15-28-31-16-17-32(29-12-9-13-30(34(29)31)33(28)26-27)36(40)42-25-11-23-38(20-7-3)21-8-4/h5-9,12-17,26H,1-4,10-11,18-25H2

InChIKey

NHIDMBBUCPPMDZ-UHFFFAOYSA-N

Compound name

bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,8-dicarboxylate

Related CIDs

2D Structure

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]+	565.30608	248.9
[M+Na]+	587.28802	249.7
[M-H]-	563.29152	254.0
[M+NH4]+	582.33262	257.6
[M+K]+	603.26196	243.5
[M+H-H2O]+	547.29606	238.2
[M+HCOO]-	609.29700	266.1
[M+CH3COO]-	623.31265	269.7
[M+Na-2H]-	585.27347	244.3
[M]+	564.29825	258.5
[M]-	564.29935	258.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.30608

248.9

[M+Na]+

587.28802

249.7

[M-H]-

563.29152

254.0

[M+NH4]+

582.33262

257.6

[M+K]+

603.26196

243.5

[M+H-H2O]+

547.29606

238.2

[M+HCOO]-

609.29700

266.1

[M+CH3COO]-

623.31265

269.7

[M+Na-2H]-

585.27347

244.3

[M]+

564.29825

258.5

[M]-

564.29935

258.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bis[3-(diallylamino)propyl] fluoranthene-3,8-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe