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
[(1S,2S,4R,5R)-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

9853
References

88424
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.