CID 3064008

3-alpha-tropanyl-(1-hydroxycyclopentyl)phenylacetate hydrochloride

Structural Information

Molecular Formula
C21H29NO3
SMILES
CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)C4(CCCC4)O
InChI
InChI=1S/C21H29NO3/c1-22-16-9-10-17(22)14-18(13-16)25-20(23)19(15-7-3-2-4-8-15)21(24)11-5-6-12-21/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3
InChIKey
WSPKSISSKPUQDG-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(1-hydroxycyclopentyl)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.21475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 186.1
[M+Na]+ 366.20397 188.1
[M-H]- 342.20747 191.2
[M+NH4]+ 361.24857 203.5
[M+K]+ 382.17791 184.2
[M+H-H2O]+ 326.21201 178.7
[M+HCOO]- 388.21295 197.9
[M+CH3COO]- 402.22860 194.1
[M+Na-2H]- 364.18942 182.2
[M]+ 343.21420 180.8
[M]- 343.21530 180.8
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.