PubChemLite - Bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate (C40H56N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H56N2O4/c1-5-9-22-41(23-10-6-2)26-14-28-45-39(43)31-18-19-32-35-20-21-36(33-16-13-17-34(38(33)35)37(32)30-31)40(44)46-29-15-27-42(24-11-7-3)25-12-8-4/h13,16-21,30H,5-12,14-15,22-29H2,1-4H3

InChIKey

PWIWMGGHDZDRRJ-UHFFFAOYSA-N

Compound name

bis[3-(dibutylamino)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]+	629.43128	272.4
[M+Na]+	651.41322	270.0
[M-H]-	627.41672	276.3
[M+NH4]+	646.45782	278.6
[M+K]+	667.38716	265.4
[M+H-H2O]+	611.42126	260.5
[M+HCOO]-	673.42220	287.2
[M+CH3COO]-	687.43785	282.9
[M+Na-2H]-	649.39867	265.3
[M]+	628.42345	285.7
[M]-	628.42455	285.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.43128

272.4

[M+Na]+

651.41322

270.0

[M-H]-

627.41672

276.3

[M+NH4]+

646.45782

278.6

[M+K]+

667.38716

265.4

[M+H-H2O]+

611.42126

260.5

[M+HCOO]-

673.42220

287.2

[M+CH3COO]-

687.43785

282.9

[M+Na-2H]-

649.39867

265.3

[M]+

628.42345

285.7

[M]-

628.42455

285.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe