PubChemLite - Bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate (C44H64N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H64N2O4/c1-5-9-13-26-45(27-14-10-6-2)30-18-32-49-43(47)35-22-23-36-37-20-17-21-38-40(25-24-39(42(37)38)41(36)34-35)44(48)50-33-19-31-46(28-15-11-7-3)29-16-12-8-4/h17,20-25,34H,5-16,18-19,26-33H2,1-4H3

InChIKey

OVKCRVGNQXLTDE-UHFFFAOYSA-N

Compound name

bis[3-(dipentylamino)propyl] fluoranthene-3,9-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]+	685.49391	289.7
[M+Na]+	707.47585	285.5
[M-H]-	683.47935	292.6
[M+NH4]+	702.52045	293.4
[M+K]+	723.44979	280.1
[M+H-H2O]+	667.48389	277.1
[M+HCOO]-	729.48483	303.0
[M+CH3COO]-	743.50048	293.6
[M+Na-2H]-	705.46130	280.6
[M]+	684.48608	304.1
[M]-	684.48718	304.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.49391

289.7

[M+Na]+

707.47585

285.5

[M-H]-

683.47935

292.6

[M+NH4]+

702.52045

293.4

[M+K]+

723.44979

280.1

[M+H-H2O]+

667.48389

277.1

[M+HCOO]-

729.48483

303.0

[M+CH3COO]-

743.50048

293.6

[M+Na-2H]-

705.46130

280.6

[M]+

684.48608

304.1

[M]-

684.48718

304.1

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

Bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe