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 205.9
[M+Na]+ 439.21178 208.6
[M-H]- 415.21528 211.8
[M+NH4]+ 434.25638 218.9
[M+K]+ 455.18572 196.6
[M+H-H2O]+ 399.21982 198.0
[M+HCOO]- 461.22076 216.2
[M+CH3COO]- 475.23641 217.2
[M+Na-2H]- 437.19723 207.3
[M]+ 416.22201 201.4
[M]- 416.22311 201.4
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.