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

30
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 216.2
[M+Na]+ 475.25674 221.1
[M-H]- 451.26024 221.4
[M+NH4]+ 470.30134 224.0
[M+K]+ 491.23068 217.9
[M+H-H2O]+ 435.26478 200.2
[M+HCOO]- 497.26572 231.5
[M+CH3COO]- 511.28137 248.1
[M+Na-2H]- 473.24219 213.2
[M]+ 452.26697 218.1
[M]- 452.26807 218.1
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.