PubChemLite - Indacaterol (C24H28N2O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC

InChI

InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1

InChIKey

QZZUEBNBZAPZLX-QFIPXVFZSA-N

Compound name

5-[(1R)-2-[(5,6-diethyl-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]+	393.21728	195.7
[M+Na]+	415.19922	202.0
[M-H]-	391.20272	199.0
[M+NH4]+	410.24382	207.4
[M+K]+	431.17316	194.6
[M+H-H2O]+	375.20726	187.6
[M+HCOO]-	437.20820	210.1
[M+CH3COO]-	451.22385	203.6
[M+Na-2H]-	413.18467	194.9
[M]+	392.20945	194.8
[M]-	392.21055	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.21728

195.7

[M+Na]+

415.19922

202.0

[M-H]-

391.20272

199.0

[M+NH4]+

410.24382

207.4

[M+K]+

431.17316

194.6

[M+H-H2O]+

375.20726

187.6

[M+HCOO]-

437.20820

210.1

[M+CH3COO]-

451.22385

203.6

[M+Na-2H]-

413.18467

194.9

[M]+

392.20945

194.8

[M]-

392.21055

194.8

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

Indacaterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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