CID 91824132

Etripamil

Structural Information

Molecular Formula
C27H36N2O4
SMILES
CC(C)[C@](CCCN(C)CCC1=CC(=CC=C1)C(=O)OC)(C#N)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1
InChIKey
VAZNEHLGJGSQEL-MHZLTWQESA-N
Compound name
methyl 3-[2-[[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

52
Patents

452.26752 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.27480 209.7
[M+Na]+ 475.25674 219.2
[M+NH4]+ 470.30134 211.1
[M+K]+ 491.23068 210.1
[M-H]- 451.26024 204.9
[M+Na-2H]- 473.24219 211.7
[M]+ 452.26697 208.8
[M]- 452.26807 208.8
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