PubChemLite - Bis[3-(diisopentylamino)propyl] fluoranthene-3,8-dicarboxylate (C44H64N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H64N2O4/c1-31(2)18-24-45(25-19-32(3)4)22-10-28-49-43(47)35-14-15-36-39-16-17-40(37-12-9-13-38(42(37)39)41(36)30-35)44(48)50-29-11-23-46(26-20-33(5)6)27-21-34(7)8/h9,12-17,30-34H,10-11,18-29H2,1-8H3

InChIKey

SPAVBZTWASIQJD-UHFFFAOYSA-N

Compound name

bis[3-[bis(3-methylbutyl)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]+	685.49391	289.9
[M+Na]+	707.47585	284.4
[M-H]-	683.47935	293.0
[M+NH4]+	702.52045	293.3
[M+K]+	723.44979	281.9
[M+H-H2O]+	667.48389	279.0
[M+HCOO]-	729.48483	299.1
[M+CH3COO]-	743.50048	296.5
[M+Na-2H]-	705.46130	276.7
[M]+	684.48608	302.1
[M]-	684.48718	302.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.49391

289.9

[M+Na]+

707.47585

284.4

[M-H]-

683.47935

293.0

[M+NH4]+

702.52045

293.3

[M+K]+

723.44979

281.9

[M+H-H2O]+

667.48389

279.0

[M+HCOO]-

729.48483

299.1

[M+CH3COO]-

743.50048

296.5

[M+Na-2H]-

705.46130

276.7

[M]+

684.48608

302.1

[M]-

684.48718

302.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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