CID 198856

Anc 76

Structural Information

Molecular Formula
C22H28NO3
SMILES
C[N+]1(CCCCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C22H28NO3/c1-23(15-9-4-10-16-23)17-18-26-21(24)22(25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,25H,4,9-10,15-18H2,1H3/q+1
InChIKey
KETCLSSLGLBTBV-UHFFFAOYSA-N
Compound name
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.2069 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.214176 189.7
[M+Na]+ 377.196118 191.2
[M-H]- 353.199624 195.0
[M+NH4]+ 372.240723 200.8
[M+K]+ 393.170058 181.2
[M+H-H2O]+ 337.204160 182.5
[M+HCOO]- 399.205101 203.0
[M+CH3COO]- 413.220751 201.5
[M+Na-2H]- 375.181566 195.4
[M]+ 354.20635142 184.0
[M]- 354.20744858 184.0
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.