CID 154417

Hyoscyamine

Structural Information

Molecular Formula
C17H23NO3
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3
InChI
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1
InChIKey
RKUNBYITZUJHSG-VFSICIBPSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

31422
References

85646
Patents

289.1678 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.17508 169.6
[M+Na]+ 312.15702 173.3
[M-H]- 288.16052 171.8
[M+NH4]+ 307.20162 186.1
[M+K]+ 328.13096 170.0
[M+H-H2O]+ 272.16506 162.3
[M+HCOO]- 334.16600 183.4
[M+CH3COO]- 348.18165 199.9
[M+Na-2H]- 310.14247 169.3
[M]+ 289.16725 167.2
[M]- 289.16835 167.2
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