CID 3048759

N-248

Structural Information

Molecular Formula
C27H30NO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C27H30NO3/c1-28(18-21-12-7-11-19-8-5-6-13-25(19)21)22-14-15-23(28)17-24(16-22)31-27(30)26(29)20-9-3-2-4-10-20/h2-13,22-24,26,29H,14-18H2,1H3/q+1
InChIKey
DNOJLGVILUKOTE-UHFFFAOYSA-N
Compound name
[8-methyl-8-(naphthalen-1-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.22256 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22984 201.6
[M+Na]+ 439.21178 216.3
[M+NH4]+ 434.25638 212.7
[M+K]+ 455.18572 207.9
[M-H]- 415.21528 208.4
[M+Na-2H]- 437.19723 208.8
[M]+ 416.22201 206.2
[M]- 416.22311 206.2
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.