CID 3057539

8-heptyl-3-hydroxy-1-alpha-h,5-alpha-h-tropanium bromide benzilate

Structural Information

Molecular Formula
C29H40NO3
SMILES
CCCCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C
InChI
InChI=1S/C29H40NO3/c1-3-4-5-6-13-20-30(2)25-18-19-26(30)22-27(21-25)33-28(31)29(32,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,25-27,32H,3-6,13,18-22H2,1-2H3/q+1
InChIKey
LNANOYDRIYKBSZ-UHFFFAOYSA-N
Compound name
(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.3008 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.30808 219.3
[M+Na]+ 473.29002 219.9
[M-H]- 449.29352 223.5
[M+NH4]+ 468.33462 230.4
[M+K]+ 489.26396 208.1
[M+H-H2O]+ 433.29806 212.1
[M+HCOO]- 495.29900 228.9
[M+CH3COO]- 509.31465 223.2
[M+Na-2H]- 471.27547 220.4
[M]+ 450.30025 216.7
[M]- 450.30135 216.7
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.