CID 24842916

102207-32-9

Structural Information

Molecular Formula
C24H38N2O3
SMILES
C[N+]1(CCCCC1)CCOCCOC(=O)C(C2=CC=CC=C2)[N+]3(CCC=CC3)C
InChI
InChI=1S/C24H38N2O3/c1-25(14-8-4-9-15-25)18-19-28-20-21-29-24(27)23(22-12-6-3-7-13-22)26(2)16-10-5-11-17-26/h3,5-7,10,12-13,23H,4,8-9,11,14-21H2,1-2H3/q+2
InChIKey
ZLWAVBLGISBVOX-UHFFFAOYSA-N
Compound name
2-[2-(1-methylpiperidin-1-ium-1-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

402.28824 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.295516 205.5
[M+Na]+ 425.277458 204.3
[M-H]- 401.280964 209.6
[M+NH4]+ 420.322063 215.3
[M+K]+ 441.251398 190.0
[M+H-H2O]+ 385.285500 199.0
[M+HCOO]- 447.286441 215.2
[M+CH3COO]- 461.302091 207.1
[M+Na-2H]- 423.262906 209.4
[M]+ 402.28769142 198.3
[M]- 402.28878858 198.3
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.