CID 121529

Piperidinium, 1,1'-(1,4-piperazinediylbis(carbonylethylidene))bis(1-methyl-, diiodide

Structural Information

Molecular Formula
C22H42N4O2
SMILES
CC(C(=O)N1CCN(CC1)C(=O)C(C)[N+]2(CCCCC2)C)[N+]3(CCCCC3)C
InChI
InChI=1S/C22H42N4O2/c1-19(25(3)15-7-5-8-16-25)21(27)23-11-13-24(14-12-23)22(28)20(2)26(4)17-9-6-10-18-26/h19-20H,5-18H2,1-4H3/q+2
InChIKey
MDPNWSSODZAVNJ-UHFFFAOYSA-N
Compound name
2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)propanoyl]piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.33078 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.33806 198.4
[M+Na]+ 417.32000 195.3
[M-H]- 393.32350 199.3
[M+NH4]+ 412.36460 205.9
[M+K]+ 433.29394 182.2
[M+H-H2O]+ 377.32804 192.0
[M+HCOO]- 439.32898 199.0
[M+CH3COO]- 453.34463 207.2
[M+Na-2H]- 415.30545 197.9
[M]+ 394.33023 183.3
[M]- 394.33133 183.3
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.