CID 1978

Acebutolol

Structural Information

Molecular Formula
C18H28N2O4
SMILES
CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C
InChI
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
InChIKey
GOEMGAFJFRBGGG-UHFFFAOYSA-N
Compound name
N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1000
References

32143
Patents

336.2049 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.212176 183.9
[M+Na]+ 359.194118 186.3
[M-H]- 335.197624 185.2
[M+NH4]+ 354.238723 196.0
[M+K]+ 375.168058 184.7
[M+H-H2O]+ 319.202160 176.1
[M+HCOO]- 381.203101 203.1
[M+CH3COO]- 395.218751 217.8
[M+Na-2H]- 357.179566 181.1
[M]+ 336.20435142 186.1
[M]- 336.20544858 186.1
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