CID 208630

32651-70-0

Structural Information

Molecular Formula
C17H36N2O2
SMILES
CCCC(C)(C)C(=O)OCCC[N+]1(CC[N+](CC1)(C)C)C
InChI
InChI=1S/C17H36N2O2/c1-7-9-17(2,3)16(20)21-15-8-10-19(6)13-11-18(4,5)12-14-19/h7-15H2,1-6H3/q+2
InChIKey
JDWRZOOZBYVXFV-UHFFFAOYSA-N
Compound name
3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl 2,2-dimethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.27768 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.28496 170.6
[M+Na]+ 323.26690 174.7
[M-H]- 299.27040 170.8
[M+NH4]+ 318.31150 187.1
[M+K]+ 339.24084 162.5
[M+H-H2O]+ 283.27494 170.4
[M+HCOO]- 345.27588 182.9
[M+CH3COO]- 359.29153 193.0
[M+Na-2H]- 321.25235 178.7
[M]+ 300.27713 168.8
[M]- 300.27823 168.8
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.