CID 19513

Hexopyrronium bromide

Structural Information

Molecular Formula
C20H30NO3
SMILES
C[N+]1(CCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O)C
InChI
InChI=1S/C20H30NO3/c1-21(2)14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3,5-6,9-10,17-18,23H,4,7-8,11-15H2,1-2H3/q+1
InChIKey
NEFZSDAFBFJUNW-UHFFFAOYSA-N
Compound name
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

84
Patents

332.22256 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.22984 179.8
[M+Na]+ 355.21178 190.6
[M+NH4]+ 350.25638 189.4
[M+K]+ 371.18572 185.4
[M-H]- 331.21528 184.6
[M+Na-2H]- 353.19723 187.5
[M]+ 332.22201 183.0
[M]- 332.22311 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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