CID 118984351

Dendrepar

Structural Information

Molecular Formula
C30H34NO3
SMILES
C[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H34NO3/c1-31(20-22-12-14-24(15-13-22)23-8-4-2-5-9-23)26-16-17-27(31)19-28(18-26)34-30(33)29(21-32)25-10-6-3-7-11-25/h2-15,26-29,32H,16-21H2,1H3/q+1/t26-,27-,28?,29?,31?/m1/s1
InChIKey
QDCILXFPWMMNQY-GRYMKIBQSA-N
Compound name
[(1R,5R)-8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.25388 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.26116 218.6
[M+Na]+ 479.24310 219.8
[M-H]- 455.24660 226.3
[M+NH4]+ 474.28770 228.5
[M+K]+ 495.21704 207.5
[M+H-H2O]+ 439.25114 209.5
[M+HCOO]- 501.25208 229.4
[M+CH3COO]- 515.26773 224.0
[M+Na-2H]- 477.22855 217.7
[M]+ 456.25333 213.7
[M]- 456.25443 213.7
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.