CID 58818

L-(+)-2-alpha-tropanyl phenyl(3-methyl-3-buten-1-ynyl)glycolate

Structural Information

Molecular Formula
C21H25NO3
SMILES
CC(=C)C#C[C@](C1=CC=CC=C1)(C(=O)OC2CCC3CCC2N3C)O
InChI
InChI=1S/C21H25NO3/c1-15(2)13-14-21(24,16-7-5-4-6-8-16)20(23)25-19-12-10-17-9-11-18(19)22(17)3/h4-8,17-19,24H,1,9-12H2,2-3H3/t17?,18?,19?,21-/m0/s1
InChIKey
UFZHUZNAQSRPME-GJFGYCNFSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-2-yl) (2R)-2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18344 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.190716 189.7
[M+Na]+ 362.172658 196.2
[M-H]- 338.176164 189.8
[M+NH4]+ 357.217263 202.3
[M+K]+ 378.146598 187.8
[M+H-H2O]+ 322.180700 176.8
[M+HCOO]- 384.181641 196.0
[M+CH3COO]- 398.197291 213.7
[M+Na-2H]- 360.158106 187.2
[M]+ 339.18289142 181.3
[M]- 339.18398858 181.3
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.