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]+ 356.22203 188.4
[M+Na]+ 378.20397 190.4
[M-H]- 354.20747 193.6
[M+NH4]+ 373.24857 203.5
[M+K]+ 394.17791 186.2
[M+H-H2O]+ 338.21201 181.1
[M+HCOO]- 400.21295 200.6
[M+CH3COO]- 414.22860 210.7
[M+Na-2H]- 376.18942 186.2
[M]+ 355.21420 184.7
[M]- 355.21530 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.