CID 3063895

101831-44-1

Structural Information

Molecular Formula
C23H36N2O4
SMILES
C[N+]1(CCOCC1)CCOCCOC(=O)C(C2=CC=CC=C2)[N+]3(CCC=CC3)C
InChI
InChI=1S/C23H36N2O4/c1-24(13-16-27-17-14-24)15-18-28-19-20-29-23(26)22(21-9-5-3-6-10-21)25(2)11-7-4-8-12-25/h3-7,9-10,22H,8,11-20H2,1-2H3/q+2
InChIKey
ZTIMHIQAYYLTRJ-UHFFFAOYSA-N
Compound name
2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]ethyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.26752 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.27480 203.1
[M+Na]+ 427.25674 202.4
[M-H]- 403.26024 208.0
[M+NH4]+ 422.30134 211.5
[M+K]+ 443.23068 189.8
[M+H-H2O]+ 387.26478 196.7
[M+HCOO]- 449.26572 212.5
[M+CH3COO]- 463.28137 206.3
[M+Na-2H]- 425.24219 208.5
[M]+ 404.26697 197.6
[M]- 404.26807 197.6
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.