CID 24842918

Fc 620/a

Structural Information

Molecular Formula
C28H32NO2
SMILES
C[N+]1(CCCCC1)C(COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H32NO2/c1-29(20-12-5-13-21-29)26(23-14-6-2-7-15-23)22-31-28(30)27(24-16-8-3-9-17-24)25-18-10-4-11-19-25/h2-4,6-11,14-19,26-27H,5,12-13,20-22H2,1H3/q+1
InChIKey
FHVTUNVNRXQCAT-UHFFFAOYSA-N
Compound name
[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.24332 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.250596 209.2
[M+Na]+ 437.232538 208.5
[M-H]- 413.236044 217.7
[M+NH4]+ 432.277143 217.3
[M+K]+ 453.206478 197.4
[M+H-H2O]+ 397.240580 199.0
[M+HCOO]- 459.241521 222.2
[M+CH3COO]- 473.257171 217.0
[M+Na-2H]- 435.217986 210.4
[M]+ 414.24277142 202.1
[M]- 414.24386858 202.1
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.