CID 131251

Picumeterol

Structural Information

Molecular Formula
C21H29Cl2N3O2
SMILES
C1=CC=NC(=C1)CCOCCCCCCNC[C@@H](C2=CC(=C(C(=C2)Cl)N)Cl)O
InChI
InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2/t20-/m0/s1
InChIKey
NUBLQEKABJXICM-FQEVSTJZSA-N
Compound name
(1R)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1173
Patents

425.1637 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17098 203.5
[M+Na]+ 448.15292 215.5
[M+NH4]+ 443.19752 209.6
[M+K]+ 464.12686 206.4
[M-H]- 424.15642 207.0
[M+Na-2H]- 446.13837 209.0
[M]+ 425.16315 206.6
[M]- 425.16425 206.6
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