CID 5152

Salmeterol

Structural Information

Molecular Formula
C25H37NO4
SMILES
C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
InChI
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
InChIKey
GIIZNNXWQWCKIB-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1948
References

62013
Patents

415.27225 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.279526 205.1
[M+Na]+ 438.261468 205.5
[M-H]- 414.264974 205.6
[M+NH4]+ 433.306073 212.5
[M+K]+ 454.235408 199.7
[M+H-H2O]+ 398.269510 195.4
[M+HCOO]- 460.270451 221.8
[M+CH3COO]- 474.286101 223.8
[M+Na-2H]- 436.246916 203.8
[M]+ 415.27170142 207.4
[M]- 415.27279858 207.4
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