CID 54766

Bambuterol

Structural Information

Molecular Formula
C18H29N3O5
SMILES
CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O
InChI
InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
InChIKey
ANZXOIAKUNOVQU-UHFFFAOYSA-N
Compound name
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

150
References

15147
Patents

367.21072 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.21800 188.7
[M+Na]+ 390.19994 191.4
[M-H]- 366.20344 193.3
[M+NH4]+ 385.24454 201.0
[M+K]+ 406.17388 193.7
[M+H-H2O]+ 350.20798 180.9
[M+HCOO]- 412.20892 209.8
[M+CH3COO]- 426.22457 228.7
[M+Na-2H]- 388.18539 187.7
[M]+ 367.21017 194.0
[M]- 367.21127 194.0
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