CID 71508

Oxypyrronium bromide

Structural Information

Molecular Formula
C21H32NO3
SMILES
C[N+]1(CCCC1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O)C
InChI
InChI=1S/C21H32NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,24H,4,7-9,12-16H2,1-2H3/q+1
InChIKey
KASKRXOORXMTTP-UHFFFAOYSA-N
Compound name
(1,1-dimethylpyrrolidin-1-ium-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

91
Patents

346.23822 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.24550 187.9
[M+Na]+ 369.22744 188.8
[M-H]- 345.23094 193.2
[M+NH4]+ 364.27204 201.6
[M+K]+ 385.20138 179.5
[M+H-H2O]+ 329.23548 182.3
[M+HCOO]- 391.23642 199.6
[M+CH3COO]- 405.25207 200.1
[M+Na-2H]- 367.21289 189.3
[M]+ 346.23767 180.3
[M]- 346.23877 180.3
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

patents stripe