Bitolterol (C28H31NO5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3

InChIKey

FZGVEKPRDOIXJY-UHFFFAOYSA-N

Compound name

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

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]+	462.227476	213.9
[M+Na]+	484.209418	217.2
[M-H]-	460.212924	221.8
[M+NH4]+	479.254023	220.7
[M+K]+	500.183358	214.1
[M+H-H2O]+	444.217460	203.8
[M+HCOO]-	506.218401	230.8
[M+CH3COO]-	520.234051	237.0
[M+Na-2H]-	482.194866	212.1
[M]+	461.21965142	217.2
[M]-	461.22074858	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.227476

213.9

[M+Na]+

484.209418

217.2

[M-H]-

460.212924

221.8

[M+NH4]+

479.254023

220.7

[M+K]+

500.183358

214.1

[M+H-H2O]+

444.217460

203.8

[M+HCOO]-

506.218401

230.8

[M+CH3COO]-

520.234051

237.0

[M+Na-2H]-

482.194866

212.1

[M]+

461.21965142

217.2

[M]-

461.22074858

217.2

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

Bitolterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe