CID 6918554

Indacaterol

Structural Information

Molecular Formula
C24H28N2O3
SMILES
CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC
InChI
InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKey
QZZUEBNBZAPZLX-QFIPXVFZSA-N
Compound name
5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

392
References

11013
Patents

392.21 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.21728 195.7
[M+Na]+ 415.19922 202.0
[M-H]- 391.20272 199.0
[M+NH4]+ 410.24382 207.4
[M+K]+ 431.17316 194.6
[M+H-H2O]+ 375.20726 187.6
[M+HCOO]- 437.20820 210.1
[M+CH3COO]- 451.22385 203.6
[M+Na-2H]- 413.18467 194.9
[M]+ 392.20945 194.8
[M]- 392.21055 194.8
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.