CID 12043589

Salbutamol dimer

Structural Information

Molecular Formula
C26H40N2O5
SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CC2=C(C(=CC(=C2)C(CNC(C)(C)C)O)CO)O)O
InChI
InChI=1S/C26H40N2O5/c1-25(2,3)27-13-22(31)16-7-8-21(30)17(9-16)10-19-11-18(12-20(15-29)24(19)33)23(32)14-28-26(4,5)6/h7-9,11-12,22-23,27-33H,10,13-15H2,1-6H3
InChIKey
YGTPUUFMIIQKAR-UHFFFAOYSA-N
Compound name
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl]-6-(hydroxymethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

460.29373 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.30101 217.0
[M+Na]+ 483.28295 223.0
[M+NH4]+ 478.32755 219.1
[M+K]+ 499.25689 220.9
[M-H]- 459.28645 216.6
[M+Na-2H]- 481.26840 217.8
[M]+ 460.29318 217.4
[M]- 460.29428 217.4
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

patents stripe