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

61668
Patents

415.27225 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.27953 205.1
[M+Na]+ 438.26147 205.5
[M-H]- 414.26497 205.6
[M+NH4]+ 433.30607 212.5
[M+K]+ 454.23541 199.7
[M+H-H2O]+ 398.26951 195.4
[M+HCOO]- 460.27045 221.8
[M+CH3COO]- 474.28610 223.8
[M+Na-2H]- 436.24692 203.8
[M]+ 415.27170 207.4
[M]- 415.27280 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.