CID 178147

Tobuterol

Structural Information

Molecular Formula
C28H31NO5
SMILES
CC1=CC=C(C=C1)C(=O)OC2=CC(=CC(=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)33-23-14-22(25(30)17-29-28(3,4)5)15-24(16-23)34-27(32)21-12-8-19(2)9-13-21/h6-16,25,29-30H,17H2,1-5H3
InChIKey
GYJSIOWQEUTITA-UHFFFAOYSA-N
Compound name
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

204
Patents

461.2202 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe