CID 75600087

Ipragratine

Structural Information

Molecular Formula
C20H29NO3
SMILES
CC(C)N1C2CCCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
InChI
InChI=1S/C20H29NO3/c1-14(2)21-16-9-6-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-4-3-5-8-15/h3-5,7-8,14,16-19,22H,6,9-13H2,1-2H3
InChIKey
ANNPRBHGSWBYLD-UHFFFAOYSA-N
Compound name
(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl) 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

331.21475 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.22203 181.7
[M+Na]+ 354.20397 182.7
[M-H]- 330.20747 182.7
[M+NH4]+ 349.24857 194.2
[M+K]+ 370.17791 179.4
[M+H-H2O]+ 314.21201 173.2
[M+HCOO]- 376.21295 191.1
[M+CH3COO]- 390.22860 210.4
[M+Na-2H]- 352.18942 180.4
[M]+ 331.21420 177.3
[M]- 331.21530 177.3
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

No patent data available for this compound.