CID 65984

Nexopamil

Structural Information

Molecular Formula
C24H40N2O3
SMILES
CCCCCCN(C)CCC[C@@](C#N)(C1=CC(=C(C(=C1)OC)OC)OC)C(C)C
InChI
InChI=1S/C24H40N2O3/c1-8-9-10-11-14-26(4)15-12-13-24(18-25,19(2)3)20-16-21(27-5)23(29-7)22(17-20)28-6/h16-17,19H,8-15H2,1-7H3/t24-/m0/s1
InChIKey
SKDZEFVVFACNLS-DEOSSOPVSA-N
Compound name
(2S)-5-[hexyl(methyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

163
Patents

404.3039 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.31118 198.2
[M+Na]+ 427.29312 206.5
[M+NH4]+ 422.33772 200.0
[M+K]+ 443.26706 197.5
[M-H]- 403.29662 191.9
[M+Na-2H]- 425.27857 198.2
[M]+ 404.30335 196.7
[M]- 404.30445 196.7
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