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 181.7
[M+Na]+ 351.29822 193.8
[M+NH4]+ 346.34282 192.2
[M+K]+ 367.27216 185.2
[M-H]- 327.30172 184.2
[M+Na-2H]- 349.28367 188.3
[M]+ 328.30845 185.1
[M]- 328.30955 185.1
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.