CID 3000322

Scopace

Structural Information

Molecular Formula
C17H21NO4
SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
InChI
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1
InChIKey
STECJAGHUSJQJN-USLFZFAMSA-N
Compound name
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

9380
References

85753
Patents

303.14706 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 170.4
[M+Na]+ 326.13628 178.0
[M-H]- 302.13978 175.3
[M+NH4]+ 321.18088 181.6
[M+K]+ 342.11022 174.4
[M+H-H2O]+ 286.14432 163.9
[M+HCOO]- 348.14526 183.1
[M+CH3COO]- 362.16091 180.1
[M+Na-2H]- 324.12173 172.1
[M]+ 303.14651 174.3
[M]- 303.14761 174.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe