CID 3025385

3-quinuclidinyl 9-hydroxyxanthene-9-carboxylate

Structural Information

Molecular Formula
C21H21NO4
SMILES
C1CN2CCC1C(C2)OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O
InChI
InChI=1S/C21H21NO4/c23-20(26-19-13-22-11-9-14(19)10-12-22)21(24)15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)21/h1-8,14,19,24H,9-13H2
InChIKey
HQPXRUWNRQRMCU-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 9-hydroxyxanthene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.14706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 172.2
[M+Na]+ 374.13628 174.9
[M-H]- 350.13978 170.8
[M+NH4]+ 369.18088 188.6
[M+K]+ 390.11022 171.6
[M+H-H2O]+ 334.14432 161.2
[M+HCOO]- 396.14526 175.0
[M+CH3COO]- 410.16091 178.8
[M+Na-2H]- 372.12173 182.6
[M]+ 351.14651 172.6
[M]- 351.14761 172.6
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.