CID 214607

33537-39-2

Structural Information

Molecular Formula
C19H40N2O2
SMILES
CCCCC(C)(CC)C(=O)OCCC[N+]1(CC[N+](CC1)(C)C)C
InChI
InChI=1S/C19H40N2O2/c1-7-9-11-19(3,8-2)18(22)23-17-10-12-21(6)15-13-20(4,5)14-16-21/h7-17H2,1-6H3/q+2
InChIKey
KGXVCRDNCRHCIB-UHFFFAOYSA-N
Compound name
3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl 2-ethyl-2-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.309 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.31628 179.6
[M+Na]+ 351.29822 182.8
[M-H]- 327.30172 179.4
[M+NH4]+ 346.34282 195.0
[M+K]+ 367.27216 170.1
[M+H-H2O]+ 311.30626 179.0
[M+HCOO]- 373.30720 191.2
[M+CH3COO]- 387.32285 198.9
[M+Na-2H]- 349.28367 186.7
[M]+ 328.30845 178.5
[M]- 328.30955 178.5
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.