CID 9916237

Atroscine

Structural Information

Molecular Formula
C17H21NO4
SMILES
CN1C2CC(CC1[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-XSZHVHBUSA-N
Compound name
[(2S,4R)-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

89428
Patents

303.14706 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.154336 170.4
[M+Na]+ 326.136278 178.0
[M-H]- 302.139784 175.3
[M+NH4]+ 321.180883 181.6
[M+K]+ 342.110218 174.4
[M+H-H2O]+ 286.144320 163.9
[M+HCOO]- 348.145261 183.1
[M+CH3COO]- 362.160911 180.1
[M+Na-2H]- 324.121726 172.1
[M]+ 303.14651142 174.3
[M]- 303.14760858 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

patents stripe