CID 3078922

3-benzoyloxynortropanoacetomesidide hydrochloride

Structural Information

Molecular Formula
C25H30N2O3
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CN2C3CCC2CC(C3)OC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C25H30N2O3/c1-16-11-17(2)24(18(3)12-16)26-23(28)15-27-20-9-10-21(27)14-22(13-20)30-25(29)19-7-5-4-6-8-19/h4-8,11-12,20-22H,9-10,13-15H2,1-3H3,(H,26,28)
InChIKey
HMWKWHVRUQQTPK-UHFFFAOYSA-N
Compound name
[8-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.22565 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.23293 201.0
[M+Na]+ 429.21487 204.7
[M-H]- 405.21837 207.9
[M+NH4]+ 424.25947 213.1
[M+K]+ 445.18881 199.8
[M+H-H2O]+ 389.22291 191.6
[M+HCOO]- 451.22385 216.0
[M+CH3COO]- 465.23950 229.5
[M+Na-2H]- 427.20032 197.8
[M]+ 406.22510 200.2
[M]- 406.22620 200.2
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.