CID 118753103

Indacaterol metabolite p26.9

Structural Information

Molecular Formula
C24H28N2O4
SMILES
CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)C(C)O
InChI
InChI=1S/C24H28N2O4/c1-3-14-8-15-9-17(10-16(15)11-20(14)13(2)27)25-12-22(29)18-4-6-21(28)24-19(18)5-7-23(30)26-24/h4-8,11,13,17,22,25,27-29H,3,9-10,12H2,1-2H3,(H,26,30)/t13?,17?,22-/m0/s1
InChIKey
DHOVNAABCPYSTQ-HDAPZSGNSA-N
Compound name
5-[(1R)-2-[[5-ethyl-6-(1-hydroxyethyl)-2,3-dihydro-1H-inden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.2049 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.21218 200.1
[M+Na]+ 431.19412 210.7
[M+NH4]+ 426.23872 205.6
[M+K]+ 447.16806 206.9
[M-H]- 407.19762 202.3
[M+Na-2H]- 429.17957 202.0
[M]+ 408.20435 201.9
[M]- 408.20545 201.9
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

No patent data available for this compound.