CID 3085758

Einecs 276-487-0

Structural Information

Molecular Formula
C38H46N4O2
SMILES
C[N+](C)(CCCNC1=C2C(=C(C=C1)NCCC[N+](C)(C)CC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O)CC5=CC=CC=C5
InChI
InChI=1S/C38H44N4O2/c1-41(2,27-29-15-7-5-8-16-29)25-13-23-39-33-21-22-34(36-35(33)37(43)31-19-11-12-20-32(31)38(36)44)40-24-14-26-42(3,4)28-30-17-9-6-10-18-30/h5-12,15-22H,13-14,23-28H2,1-4H3/p+2
InChIKey
WGSKZSSLUJTERF-UHFFFAOYSA-P
Compound name
benzyl-[3-[[4-[3-[benzyl(dimethyl)azaniumyl]propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.36206 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.36934 249.4
[M+Na]+ 613.35128 266.0
[M+NH4]+ 608.39588 258.3
[M+K]+ 629.32522 255.3
[M-H]- 589.35478 262.3
[M+Na-2H]- 611.33673 260.2
[M]+ 590.36151 256.4
[M]- 590.36261 256.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.