CID 11519070

Umeclidinium

Structural Information

Molecular Formula
C29H34NO2
SMILES
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5
InChI
InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
InChIKey
FVTWTVQXNAJTQP-UHFFFAOYSA-N
Compound name
diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

221
References

4031
Patents

428.25894 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.26622 206.4
[M+Na]+ 451.24816 205.8
[M-H]- 427.25166 207.7
[M+NH4]+ 446.29276 219.9
[M+K]+ 467.22210 193.7
[M+H-H2O]+ 411.25620 195.0
[M+HCOO]- 473.25714 210.9
[M+CH3COO]- 487.27279 210.2
[M+Na-2H]- 449.23361 218.2
[M]+ 428.25839 203.5
[M]- 428.25949 203.5
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