CID 17670

2748-49-4

Structural Information

Molecular Formula
C24H46N4O2
SMILES
CC[N+](CC)(CC)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC
InChI
InChI=1S/C24H44N4O2/c1-7-27(8-2,9-3)17-13-15-25-21-19-24(30)22(20-23(21)29)26-16-14-18-28(10-4,11-5)12-6/h19-20H,7-18H2,1-6H3/p+2
InChIKey
URRPXIYTKFPHBE-UHFFFAOYSA-P
Compound name
3-[[3,6-dioxo-4-[3-(triethylazaniumyl)propylamino]cyclohexa-1,4-dien-1-yl]amino]propyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.3621 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.369376 202.8
[M+Na]+ 445.351318 203.7
[M-H]- 421.354824 207.5
[M+NH4]+ 440.395923 250.5
[M+K]+ 461.325258 189.9
[M+H-H2O]+ 405.359360 199.8
[M+HCOO]- 467.360301 273.8
[M+CH3COO]- 481.375951 234.2
[M+Na-2H]- 443.336766 210.2
[M]+ 422.36155142 205.3
[M]- 422.36264858 205.3
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.