CID 421140

Choline, iodide, 1-hydroxy-alpha-phenylcyclopentaneacetate

Structural Information

Molecular Formula
C18H28NO3
SMILES
C[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O
InChI
InChI=1S/C18H28NO3/c1-19(2,3)13-14-22-17(20)16(15-9-5-4-6-10-15)18(21)11-7-8-12-18/h4-6,9-10,16,21H,7-8,11-14H2,1-3H3/q+1
InChIKey
ORQOLTMIVNWOPH-UHFFFAOYSA-N
Compound name
2-[2-(1-hydroxycyclopentyl)-2-phenylacetyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.2069 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.21418 175.2
[M+Na]+ 329.19612 177.7
[M-H]- 305.19962 180.9
[M+NH4]+ 324.24072 192.8
[M+K]+ 345.17006 170.4
[M+H-H2O]+ 289.20416 171.6
[M+HCOO]- 351.20510 193.9
[M+CH3COO]- 365.22075 198.5
[M+Na-2H]- 327.18157 179.5
[M]+ 306.20635 173.1
[M]- 306.20745 173.1
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.