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]+ 355.21418 189.7
[M+Na]+ 377.19612 191.2
[M-H]- 353.19962 195.0
[M+NH4]+ 372.24072 200.8
[M+K]+ 393.17006 181.2
[M+H-H2O]+ 337.20416 182.5
[M+HCOO]- 399.20510 203.0
[M+CH3COO]- 413.22075 201.5
[M+Na-2H]- 375.18157 195.4
[M]+ 354.20635 184.0
[M]- 354.20745 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.