CID 5861

Atropine methyl bromide

Structural Information

Molecular Formula
C18H26NO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C
InChI
InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1
InChIKey
PIPAJLPNWZMYQA-UHFFFAOYSA-N
Compound name
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

484
References

4203
Patents

304.19125 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.19853 174.8
[M+Na]+ 327.18047 178.8
[M-H]- 303.18397 177.4
[M+NH4]+ 322.22507 192.6
[M+K]+ 343.15441 169.6
[M+H-H2O]+ 287.18851 170.6
[M+HCOO]- 349.18945 187.8
[M+CH3COO]- 363.20510 195.2
[M+Na-2H]- 325.16592 177.4
[M]+ 304.19070 171.2
[M]- 304.19180 171.2
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.