CID 23083

Ksd 2393

Structural Information

Molecular Formula
C24H28ClNO3
SMILES
C1CC2CCCC(C1)N2CCOC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C24H28ClNO3/c25-20-14-12-19(13-15-20)24(28,18-6-2-1-3-7-18)23(27)29-17-16-26-21-8-4-9-22(26)11-5-10-21/h1-3,6-7,12-15,21-22,28H,4-5,8-11,16-17H2
InChIKey
KFHGBFSJTGAPMS-UHFFFAOYSA-N
Compound name
2-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.17578 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18306 199.3
[M+Na]+ 436.16500 201.4
[M-H]- 412.16850 203.2
[M+NH4]+ 431.20960 208.8
[M+K]+ 452.13894 194.9
[M+H-H2O]+ 396.17304 189.6
[M+HCOO]- 458.17398 204.5
[M+CH3COO]- 472.18963 220.5
[M+Na-2H]- 434.15045 201.1
[M]+ 413.17523 196.7
[M]- 413.17633 196.7
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.