CID 71587305

N-octylatropinium bromide

Structural Information

Molecular Formula
C25H40NO3
SMILES
CCCCCCCC[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C
InChI
InChI=1S/C25H40NO3/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3/q+1/t21-,22+,23?,24?,26?
InChIKey
XQIDVDQPJDMFHO-GOKIQLCTSA-N
Compound name
[(1S,5R)-8-methyl-8-octyl-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

402.3008 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.30808 207.0
[M+Na]+ 425.29002 207.7
[M-H]- 401.29352 208.0
[M+NH4]+ 420.33462 220.6
[M+K]+ 441.26396 197.0
[M+H-H2O]+ 385.29806 201.4
[M+HCOO]- 447.29900 217.3
[M+CH3COO]- 461.31465 215.9
[M+Na-2H]- 423.27547 205.8
[M]+ 402.30025 205.6
[M]- 402.30135 205.6
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.