Indacaterol metabolite p37 (C30H36N2O9)

Structural Information

Molecular Formula

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)CC

InChI

InChI=1S/C30H36N2O9/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)31-13-21(33)19-5-7-22(24-20(19)6-8-23(34)32-24)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h5-10,18,21,25-28,30-31,33,35-37H,3-4,11-13H2,1-2H3,(H,32,34)(H,38,39)/t21-,25-,26-,27+,28-,30+/m0/s1

InChIKey

QTEUXTDFPHJNHA-IQEQWHAESA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[5-[(1R)-2-[(5,6-diethyl-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	569.249346	232.6
[M+Na]+	591.231288	234.0
[M-H]-	567.234794	235.4
[M+NH4]+	586.275893	232.8
[M+K]+	607.205228	231.7
[M+H-H2O]+	551.239330	224.0
[M+HCOO]-	613.240271	235.9
[M+CH3COO]-	627.255921	253.4
[M+Na-2H]-	589.216736	226.1
[M]+	568.24152142	231.6
[M]-	568.24261858	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.249346

232.6

[M+Na]+

591.231288

234.0

[M-H]-

567.234794

235.4

[M+NH4]+

586.275893

232.8

[M+K]+

607.205228

231.7

[M+H-H2O]+

551.239330

224.0

[M+HCOO]-

613.240271

235.9

[M+CH3COO]-

627.255921

253.4

[M+Na-2H]-

589.216736

226.1

[M]+

568.24152142

231.6

[M]-

568.24261858

231.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Indacaterol metabolite p37

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe