CID 41813

6-azabicyclo(3.2.1)octane, 6,7-dimethyl-1-(m-hydroxyphenyl)-, hexanoate (ester), hydrobromide

Structural Information

Molecular Formula
C21H31NO2
SMILES
CCCCCC(=O)OC1=CC=CC(=C1)C23CCCC(C2)N(C3C)C
InChI
InChI=1S/C21H31NO2/c1-4-5-6-12-20(23)24-19-11-7-9-17(14-19)21-13-8-10-18(15-21)22(3)16(21)2/h7,9,11,14,16,18H,4-6,8,10,12-13,15H2,1-3H3
InChIKey
XMAMABWRIRPZBN-UHFFFAOYSA-N
Compound name
[3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.23547 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.24275 184.5
[M+Na]+ 352.22469 189.2
[M-H]- 328.22819 187.9
[M+NH4]+ 347.26929 202.5
[M+K]+ 368.19863 184.8
[M+H-H2O]+ 312.23273 176.7
[M+HCOO]- 374.23367 199.2
[M+CH3COO]- 388.24932 211.9
[M+Na-2H]- 350.21014 183.8
[M]+ 329.23492 185.0
[M]- 329.23602 185.0
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

patents stripe