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
7
Annotation Hits

479
References

12808
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 195.5
[M+Na]+ 402.23632 197.1
[M-H]- 378.23982 198.2
[M+NH4]+ 397.28092 206.5
[M+K]+ 418.21026 196.9
[M+H-H2O]+ 362.24436 187.5
[M+HCOO]- 424.24530 215.1
[M+CH3COO]- 438.26095 230.5
[M+Na-2H]- 400.22177 193.8
[M]+ 379.24655 198.9
[M]- 379.24765 198.9
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