CID 56843559

2-tropidinemethyl alpha-cyclopentyl-alpha-phenylglycolate

Structural Information

Molecular Formula
C22H29NO3
SMILES
CN1[C@@H]2CC[C@H]1C(=CC2)COC(=O)C(C3CCCC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H29NO3/c1-23-19-12-11-16(20(23)14-13-19)15-26-21(24)22(25,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,11,18-20,25H,5-6,9-10,12-15H2,1H3/t19-,20-,22?/m0/s1
InChIKey
OXRLUBCSJKPGQH-ZDOMSUIMSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.21475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.222026 188.4
[M+Na]+ 378.203968 190.4
[M-H]- 354.207474 193.6
[M+NH4]+ 373.248573 203.5
[M+K]+ 394.177908 186.2
[M+H-H2O]+ 338.212010 181.1
[M+HCOO]- 400.212951 200.6
[M+CH3COO]- 414.228601 210.7
[M+Na-2H]- 376.189416 186.2
[M]+ 355.21420142 184.7
[M]- 355.21529858 184.7
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.