CID 24842824

102207-21-6

Structural Information

Molecular Formula
C24H40N2O3
SMILES
C[N+]1(CCCCC1)CCOCCOC(=O)C(C2=CC=CC=C2)[N+]3(CCCCC3)C
InChI
InChI=1S/C24H40N2O3/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/h3,6-7,12-13,23H,4-5,8-11,14-21H2,1-2H3/q+2
InChIKey
QTSJQORFKCXLSN-UHFFFAOYSA-N
Compound name
2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl 2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.3039 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.31118 206.3
[M+Na]+ 427.29312 204.2
[M-H]- 403.29662 210.0
[M+NH4]+ 422.33772 216.0
[M+K]+ 443.26706 190.1
[M+H-H2O]+ 387.30116 199.9
[M+HCOO]- 449.30210 214.7
[M+CH3COO]- 463.31775 207.4
[M+Na-2H]- 425.27857 209.3
[M]+ 404.30335 197.8
[M]- 404.30445 197.8
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.