CID 207089

1-butyl-3-hydroxyquinuclidinium bromide xanthene-9-carboxylate

Structural Information

Molecular Formula
C25H30NO3
SMILES
CCCC[N+]12CCC(CC1)C(C2)OC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35
InChI
InChI=1S/C25H30NO3/c1-2-3-14-26-15-12-18(13-16-26)23(17-26)29-25(27)24-19-8-4-6-10-21(19)28-22-11-7-5-9-20(22)24/h4-11,18,23-24H,2-3,12-17H2,1H3/q+1
InChIKey
WWURSYWDBONSQW-UHFFFAOYSA-N
Compound name
(1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl) 9H-xanthene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.22256 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.22984 187.7
[M+Na]+ 415.21178 188.4
[M-H]- 391.21528 186.8
[M+NH4]+ 410.25638 202.8
[M+K]+ 431.18572 178.7
[M+H-H2O]+ 375.21982 177.7
[M+HCOO]- 437.22076 189.8
[M+CH3COO]- 451.23641 192.7
[M+Na-2H]- 413.19723 197.5
[M]+ 392.22201 187.4
[M]- 392.22311 187.4
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.