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

388
References

11714
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 197.5
[M+Na]+ 415.19922 209.6
[M+NH4]+ 410.24382 204.2
[M+K]+ 431.17316 204.1
[M-H]- 391.20272 200.9
[M+Na-2H]- 413.18467 200.8
[M]+ 392.20945 200.0
[M]- 392.21055 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe