CID 197627

Alpha-hydroxysalmeterol

Structural Information

Molecular Formula
C25H37NO5
SMILES
C1=CC=C(C=C1)C(CCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)O
InChI
InChI=1S/C25H37NO5/c27-19-22-17-21(12-13-24(22)29)25(30)18-26-14-6-1-2-7-15-31-16-8-11-23(28)20-9-4-3-5-10-20/h3-5,9-10,12-13,17,23,25-30H,1-2,6-8,11,14-16,18-19H2
InChIKey
PGRMEHUQIPZHKM-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-[6-(4-hydroxy-4-phenylbutoxy)hexylamino]ethyl]-2-(hydroxymethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

431.26718 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.27446 207.8
[M+Na]+ 454.25640 207.2
[M-H]- 430.25990 207.0
[M+NH4]+ 449.30100 213.6
[M+K]+ 470.23034 202.1
[M+H-H2O]+ 414.26444 198.3
[M+HCOO]- 476.26538 222.2
[M+CH3COO]- 490.28103 224.7
[M+Na-2H]- 452.24185 205.0
[M]+ 431.26663 209.1
[M]- 431.26773 209.1
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.