CID 118753331

Indacaterol metabolite p19

Structural Information

Molecular Formula
C30H36N2O10
SMILES
CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C(C)O
InChI
InChI=1S/C30H36N2O10/c1-3-14-8-15-9-17(10-16(15)11-20(14)13(2)33)31-12-21(34)18-4-6-22(24-19(18)5-7-23(35)32-24)41-30-27(38)25(36)26(37)28(42-30)29(39)40/h4-8,11,13,17,21,25-28,30-31,33-34,36-38H,3,9-10,12H2,1-2H3,(H,32,35)(H,39,40)/t13?,17?,21-,25-,26-,27+,28-,30+/m0/s1
InChIKey
BVTBCVRDIGHXMX-HNGGEHJHSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[5-[(1R)-2-[[5-ethyl-6-(1-hydroxyethyl)-2,3-dihydro-1H-inden-2-yl]amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.237 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.24428 237.3
[M+Na]+ 607.22622 243.4
[M+NH4]+ 602.27082 237.7
[M+K]+ 623.20016 239.5
[M-H]- 583.22972 238.6
[M+Na-2H]- 605.21167 249.0
[M]+ 584.23645 237.7
[M]- 584.23755 237.7
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.