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 233.2
[M+Na]+ 607.22622 238.1
[M-H]- 583.22972 230.5
[M+NH4]+ 602.27082 235.3
[M+K]+ 623.20016 235.1
[M+H-H2O]+ 567.23426 225.1
[M+HCOO]- 629.23520 237.1
[M+CH3COO]- 643.25085 255.7
[M+Na-2H]- 605.21167 251.2
[M]+ 584.23645 250.8
[M]- 584.23755 250.8
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.