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]+ 423.36938 202.8
[M+Na]+ 445.35132 203.7
[M-H]- 421.35482 207.5
[M+NH4]+ 440.39592 250.5
[M+K]+ 461.32526 189.9
[M+H-H2O]+ 405.35936 199.8
[M+HCOO]- 467.36030 273.8
[M+CH3COO]- 481.37595 234.2
[M+Na-2H]- 443.33677 210.2
[M]+ 422.36155 205.3
[M]- 422.36265 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.