CID 121013

1110-55-0

Structural Information

Molecular Formula
C36H62N4
SMILES
C[N+]1(CC[N+](CC1)(C)CC2=CC=CC=C2)CCCCCCCCCC[N+]3(CC[N+](CC3)(C)CC4=CC=CC=C4)C
InChI
InChI=1S/C36H62N4/c1-37(25-29-39(3,30-26-37)33-35-19-13-11-14-20-35)23-17-9-7-5-6-8-10-18-24-38(2)27-31-40(4,32-28-38)34-36-21-15-12-16-22-36/h11-16,19-22H,5-10,17-18,23-34H2,1-4H3/q+4
InChIKey
DVEKAPIFUYBFKY-UHFFFAOYSA-N
Compound name
1-benzyl-4-[10-(4-benzyl-1,4-dimethylpiperazine-1,4-diium-1-yl)decyl]-1,4-dimethylpiperazine-1,4-diium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.49744 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.504716 242.3
[M+Na]+ 573.486658 239.6
[M-H]- 549.490164 245.4
[M+NH4]+ 568.531263 246.7
[M+K]+ 589.460598 212.8
[M+H-H2O]+ 533.494700 234.6
[M+HCOO]- 595.495641 245.1
[M+CH3COO]- 609.511291 228.6
[M+Na-2H]- 571.472106 247.0
[M]+ 550.49689142 232.8
[M]- 550.49798858 232.8
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.