CID 24845530

Ahr 481

Structural Information

Molecular Formula
C24H36NO3
SMILES
C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C4CCCCC4
InChI
InChI=1S/C24H36NO3/c1-25(21-14-6-3-7-15-21)17-16-22(18-25)28-23(26)24(27,20-12-8-9-13-20)19-10-4-2-5-11-19/h2,4-5,10-11,20-22,27H,3,6-9,12-18H2,1H3/q+1
InChIKey
JIESFMDGNYEQGX-UHFFFAOYSA-N
Compound name
(1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.26953 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.27681 199.6
[M+Na]+ 409.25875 198.0
[M-H]- 385.26225 207.4
[M+NH4]+ 404.30335 212.7
[M+K]+ 425.23269 188.4
[M+H-H2O]+ 369.26679 193.4
[M+HCOO]- 431.26773 209.5
[M+CH3COO]- 445.28338 206.0
[M+Na-2H]- 407.24420 197.0
[M]+ 386.26898 188.4
[M]- 386.27008 188.4
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.