CID 515658

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

Structural Information

Molecular Formula
C34H44N2O4
SMILES
CC(C)CCNCCCOC(=O)C1=CC2=C(C=C1)C3=CC=CC4=C(C=CC2=C43)C(=O)OCCCNCCC(C)C
InChI
InChI=1S/C34H44N2O4/c1-23(2)14-18-35-16-6-20-39-33(37)25-10-11-26-27-8-5-9-28-30(13-12-29(32(27)28)31(26)22-25)34(38)40-21-7-17-36-19-15-24(3)4/h5,8-13,22-24,35-36H,6-7,14-21H2,1-4H3
InChIKey
ATFRUZPFDCHEOJ-UHFFFAOYSA-N
Compound name
bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.3301 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.33738 243.4
[M+Na]+ 567.31932 243.2
[M-H]- 543.32282 246.2
[M+NH4]+ 562.36392 252.1
[M+K]+ 583.29326 238.5
[M+H-H2O]+ 527.32736 233.7
[M+HCOO]- 589.32830 257.7
[M+CH3COO]- 603.34395 262.2
[M+Na-2H]- 565.30477 239.2
[M]+ 544.32955 251.8
[M]- 544.33065 251.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.