CID 71301058

102432-93-9

Structural Information

Molecular Formula
C31H42NO2
SMILES
CCC1=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/C31H42NO2/c1-3-23-14-16-24(17-15-23)22-32(2)27-18-19-28(32)21-29(20-27)34-31(33)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4,6-7,10-11,14-17,26-30H,3,5,8-9,12-13,18-22H2,1-2H3/q+1/t27-,28+,29?,30?,32?
InChIKey
IICLEUNIVXCQPB-CBPARALVSA-N
Compound name
[(1R,5S)-8-[(4-ethylphenyl)methyl]-8-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

460.32156 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.32884 222.5
[M+Na]+ 483.31078 220.9
[M-H]- 459.31428 229.9
[M+NH4]+ 478.35538 232.8
[M+K]+ 499.28472 208.8
[M+H-H2O]+ 443.31882 212.9
[M+HCOO]- 505.31976 230.0
[M+CH3COO]- 519.33541 228.3
[M+Na-2H]- 481.29623 218.1
[M]+ 460.32101 213.8
[M]- 460.32211 213.8
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.