CID 71315361

3-de(hydroxymethyl)-3-methyl salmeterol

Structural Information

Molecular Formula
C25H37NO3
SMILES
CC1=C(C=CC(=C1)C(CNCCCCCCOCCCCC2=CC=CC=C2)O)O
InChI
InChI=1S/C25H37NO3/c1-21-19-23(14-15-24(21)27)25(28)20-26-16-8-2-3-9-17-29-18-10-7-13-22-11-5-4-6-12-22/h4-6,11-12,14-15,19,25-28H,2-3,7-10,13,16-18,20H2,1H3
InChIKey
CRLOZJFZHGTJNG-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.27734 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.28462 203.0
[M+Na]+ 422.26656 204.1
[M-H]- 398.27006 205.0
[M+NH4]+ 417.31116 212.0
[M+K]+ 438.24050 198.4
[M+H-H2O]+ 382.27460 193.4
[M+HCOO]- 444.27554 221.1
[M+CH3COO]- 458.29119 224.0
[M+Na-2H]- 420.25201 202.0
[M]+ 399.27679 205.8
[M]- 399.27789 205.8
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.