CID 71301076

102433-00-1

Structural Information

Molecular Formula
C34H48NO2
SMILES
CCCCCC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4CCCCC4)C5=CC=CC=C5)C
InChI
InChI=1S/C34H48NO2/c1-3-4-7-12-26-17-19-27(20-18-26)25-35(2)30-21-22-31(35)24-32(23-30)37-34(36)33(28-13-8-5-9-14-28)29-15-10-6-11-16-29/h5,8-9,13-14,17-20,29-33H,3-4,6-7,10-12,15-16,21-25H2,1-2H3/q+1/t30-,31+,32?,33?,35?
InChIKey
MAIWHUYFAVONAM-KKWIWTOTSA-N
Compound name
[(1S,5R)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.3685 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.37578 235.6
[M+Na]+ 525.35772 232.5
[M-H]- 501.36122 242.2
[M+NH4]+ 520.40232 244.0
[M+K]+ 541.33166 219.8
[M+H-H2O]+ 485.36576 225.4
[M+HCOO]- 547.36670 241.9
[M+CH3COO]- 561.38235 236.8
[M+Na-2H]- 523.34317 229.5
[M]+ 502.36795 227.7
[M]- 502.36905 227.7
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.