CID 52117

73680-60-1

Structural Information

Molecular Formula
C28H54N4O2
SMILES
CCCC[N+](CC)(CC)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CCCC
InChI
InChI=1S/C28H52N4O2/c1-7-13-19-31(9-3,10-4)21-15-17-29-25-23-28(34)26(24-27(25)33)30-18-16-22-32(11-5,12-6)20-14-8-2/h23-24H,7-22H2,1-6H3/p+2
InChIKey
HOCXHXWABLUOHB-UHFFFAOYSA-P
Compound name
butyl-[3-[[4-[3-[butyl(diethyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.42468 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.43196 220.6
[M+Na]+ 501.41390 275.4
[M-H]- 477.41740 264.2
[M+NH4]+ 496.45850 264.5
[M+K]+ 517.38784 205.0
[M+H-H2O]+ 461.42194 216.7
[M+HCOO]- 523.42288 286.5
[M+CH3COO]- 537.43853 245.9
[M+Na-2H]- 499.39935 225.9
[M]+ 478.42413 258.3
[M]- 478.42523 258.3
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.