PubChemLite - Olodaterol (C21H26N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O

InChI

InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1

InChIKey

COUYJEVMBVSIHV-SFHVURJKSA-N

Compound name

6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-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]+	387.19145	193.0
[M+Na]+	409.17339	197.0
[M-H]-	385.17689	195.3
[M+NH4]+	404.21799	200.2
[M+K]+	425.14733	193.7
[M+H-H2O]+	369.18143	184.3
[M+HCOO]-	431.18237	204.5
[M+CH3COO]-	445.19802	218.6
[M+Na-2H]-	407.15884	195.9
[M]+	386.18362	192.3
[M]-	386.18472	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.19145

193.0

[M+Na]+

409.17339

197.0

[M-H]-

385.17689

195.3

[M+NH4]+

404.21799

200.2

[M+K]+

425.14733

193.7

[M+H-H2O]+

369.18143

184.3

[M+HCOO]-

431.18237

204.5

[M+CH3COO]-

445.19802

218.6

[M+Na-2H]-

407.15884

195.9

[M]+

386.18362

192.3

[M]-

386.18472

192.3

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

Olodaterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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