CID 3068203

83131-01-5

Structural Information

Molecular Formula
C25H32N2O3S
SMILES
CCSC1=CC(=C(C(=C1)OC)OC)C(=O)NC2CC3CCC(C2)N3CC4=CC=CC=C4
InChI
InChI=1S/C25H32N2O3S/c1-4-31-21-14-22(24(30-3)23(15-21)29-2)25(28)26-18-12-19-10-11-20(13-18)27(19)16-17-8-6-5-7-9-17/h5-9,14-15,18-20H,4,10-13,16H2,1-3H3,(H,26,28)
InChIKey
LTPBEZYMZJMELG-UHFFFAOYSA-N
Compound name
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-ethylsulfanyl-2,3-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.21338 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.22066 207.0
[M+Na]+ 463.20260 211.0
[M-H]- 439.20610 213.6
[M+NH4]+ 458.24720 218.6
[M+K]+ 479.17654 205.7
[M+H-H2O]+ 423.21064 198.2
[M+HCOO]- 485.21158 218.2
[M+CH3COO]- 499.22723 233.1
[M+Na-2H]- 461.18805 203.8
[M]+ 440.21283 210.4
[M]- 440.21393 210.4
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.