PubChemLite - Abediterol (C25H30F2N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(COCCCCCCNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)(F)F

InChI

InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1

InChIKey

SFYAXIFVXBKRPK-QFIPXVFZSA-N

Compound name

5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-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]+	461.22466	210.2
[M+Na]+	483.20660	213.4
[M-H]-	459.21010	208.4
[M+NH4]+	478.25120	215.3
[M+K]+	499.18054	206.3
[M+H-H2O]+	443.21464	198.6
[M+HCOO]-	505.21558	221.6
[M+CH3COO]-	519.23123	230.8
[M+Na-2H]-	481.19205	211.6
[M]+	460.21683	208.8
[M]-	460.21793	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.22466

210.2

[M+Na]+

483.20660

213.4

[M-H]-

459.21010

208.4

[M+NH4]+

478.25120

215.3

[M+K]+

499.18054

206.3

[M+H-H2O]+

443.21464

198.6

[M+HCOO]-

505.21558

221.6

[M+CH3COO]-

519.23123

230.8

[M+Na-2H]-

481.19205

211.6

[M]+

460.21683

208.8

[M]-

460.21793

208.8

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

Abediterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe