Indacaterol metabolite p26.9 (C24H28N2O4)

Structural Information

Molecular Formula

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

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]+	409.212176	197.9
[M+Na]+	431.194118	203.1
[M-H]-	407.197624	200.0
[M+NH4]+	426.238723	208.1
[M+K]+	447.168058	196.6
[M+H-H2O]+	391.202160	190.3
[M+HCOO]-	453.203101	209.9
[M+CH3COO]-	467.218751	223.4
[M+Na-2H]-	429.179566	196.0
[M]+	408.20435142	196.2
[M]-	408.20544858	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.212176

197.9

[M+Na]+

431.194118

203.1

[M-H]-

407.197624

200.0

[M+NH4]+

426.238723

208.1

[M+K]+

447.168058

196.6

[M+H-H2O]+

391.202160

190.3

[M+HCOO]-

453.203101

209.9

[M+CH3COO]-

467.218751

223.4

[M+Na-2H]-

429.179566

196.0

[M]+

408.20435142

196.2

[M]-

408.20544858

196.2

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

Indacaterol metabolite p26.9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe