CID 2663

Celiprolol

Structural Information

Molecular Formula
C20H33N3O4
SMILES
CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C
InChI
InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
InChIKey
JOATXPAWOHTVSZ-UHFFFAOYSA-N
Compound name
3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

478
References

12213
Patents

379.2471 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.25438 194.6
[M+Na]+ 402.23632 199.5
[M+NH4]+ 397.28092 197.7
[M+K]+ 418.21026 197.1
[M-H]- 378.23982 194.2
[M+Na-2H]- 400.22177 195.5
[M]+ 379.24655 194.6
[M]- 379.24765 194.6
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