CID 3048745

N-234

Structural Information

Molecular Formula
C29H33N2O3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)N)O)CC5=CC=CC=C5
InChI
InChI=1S/C29H33N2O3/c1-31(20-21-8-4-2-5-9-21)25-16-17-26(31)19-27(18-25)34-28(32)29(33,22-10-6-3-7-11-22)23-12-14-24(30)15-13-23/h2-15,25-27,33H,16-20,30H2,1H3/q+1
InChIKey
IAFBFMOVNRJJMG-UHFFFAOYSA-N
Compound name
(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.2491 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.25638 214.8
[M+Na]+ 480.23832 216.4
[M-H]- 456.24182 222.5
[M+NH4]+ 475.28292 224.5
[M+K]+ 496.21226 204.3
[M+H-H2O]+ 440.24636 206.6
[M+HCOO]- 502.24730 225.9
[M+CH3COO]- 516.26295 225.3
[M+Na-2H]- 478.22377 217.4
[M]+ 457.24855 208.6
[M]- 457.24965 208.6
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.