CID 92989

Norscopolamine hydrochloride

Structural Information

Molecular Formula
C16H19NO4
SMILES
C1[C@@H]2[C@@H]3[C@@H](O3)[C@@H](N2)CC1OC(=O)[C@H](CO)C4=CC=CC=C4
InChI
InChI=1S/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2/t10?,11-,12-,13+,14-,15+/m1/s1
InChIKey
MOYZEMOPQDTDHA-YQYZCKNZSA-N
Compound name
[(1R,2R,4S,5S)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

244
Patents

289.1314 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.138676 163.9
[M+Na]+ 312.120618 170.8
[M-H]- 288.124124 167.4
[M+NH4]+ 307.165223 174.8
[M+K]+ 328.094558 166.7
[M+H-H2O]+ 272.128660 157.7
[M+HCOO]- 334.129601 175.7
[M+CH3COO]- 348.145251 173.3
[M+Na-2H]- 310.106066 166.7
[M]+ 289.13085142 165.5
[M]- 289.13194858 165.5
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