CID 106022

67905-14-0

Structural Information

Molecular Formula
C32H50N4O2
SMILES
CC[N+](CC)(CC)CCCNC1=C2C(=C(C=C1)NCCC[N+](CC)(CC)CC)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C32H48N4O2/c1-7-35(8-2,9-3)23-15-21-33-27-19-20-28(34-22-16-24-36(10-4,11-5)12-6)30-29(27)31(37)25-17-13-14-18-26(25)32(30)38/h13-14,17-20H,7-12,15-16,21-24H2,1-6H3/p+2
InChIKey
QQLKKUZUWUMFIH-UHFFFAOYSA-P
Compound name
3-[[9,10-dioxo-4-[3-(triethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

522.3934 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.40068 231.7
[M+Na]+ 545.38262 232.4
[M-H]- 521.38612 237.2
[M+NH4]+ 540.42722 239.8
[M+K]+ 561.35656 216.3
[M+H-H2O]+ 505.39066 226.8
[M+HCOO]- 567.39160 249.1
[M+CH3COO]- 581.40725 254.7
[M+Na-2H]- 543.36807 239.9
[M]+ 522.39285 234.8
[M]- 522.39395 234.8
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.