CID 207080

3-hydroxy-1-methylquinuclidinium bromide alpha-cyclopentylmandelate

Structural Information

Molecular Formula
C21H30NO3
SMILES
C[N+]12CCC(CC1)C(C2)OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C21H30NO3/c1-22-13-11-16(12-14-22)19(15-22)25-20(23)21(24,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,16,18-19,24H,5-6,9-15H2,1H3/q+1
InChIKey
YXNMFRUWCGICIU-UHFFFAOYSA-N
Compound name
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

344.22256 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22984 181.5
[M+Na]+ 367.21178 181.0
[M-H]- 343.21528 180.3
[M+NH4]+ 362.25638 199.6
[M+K]+ 383.18572 171.5
[M+H-H2O]+ 327.21982 176.4
[M+HCOO]- 389.22076 185.0
[M+CH3COO]- 403.23641 204.2
[M+Na-2H]- 365.19723 189.2
[M]+ 344.22201 177.3
[M]- 344.22311 177.3
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.