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]+ 393.229836 187.7
[M+Na]+ 415.211778 188.4
[M-H]- 391.215284 186.8
[M+NH4]+ 410.256383 202.8
[M+K]+ 431.185718 178.7
[M+H-H2O]+ 375.219820 177.7
[M+HCOO]- 437.220761 189.8
[M+CH3COO]- 451.236411 192.7
[M+Na-2H]- 413.197226 197.5
[M]+ 392.22201142 187.4
[M]- 392.22310858 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.