CID 177843298

Dtxsid501370487

Structural Information

Molecular Formula
C22H45N2O2
SMILES
CCCCCC[N+]1(CCN(CC1)CCC(=O)OCC(CC)CCCC)C
InChI
InChI=1S/C22H45N2O2/c1-5-8-10-11-17-24(4)18-15-23(16-19-24)14-13-22(25)26-20-21(7-3)12-9-6-2/h21H,5-20H2,1-4H3/q+1
InChIKey
CIFAUSDRPCKDJX-UHFFFAOYSA-N
Compound name
2-ethylhexyl 3-(4-hexyl-4-methylpiperazin-4-ium-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

369.3481 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.35538 198.6
[M+Na]+ 392.33732 198.9
[M-H]- 368.34082 196.7
[M+NH4]+ 387.38192 210.1
[M+K]+ 408.31126 190.4
[M+H-H2O]+ 352.34536 192.8
[M+HCOO]- 414.34630 210.1
[M+CH3COO]- 428.36195 214.5
[M+Na-2H]- 390.32277 197.7
[M]+ 369.34755 199.7
[M]- 369.34865 199.7
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.