CID 71315683

Rac n-desisopropyl-n-ethyl acebutolol

Structural Information

Molecular Formula
C17H26N2O4
SMILES
CCCC(=O)NC1=CC(=C(C=C1)OCC(CNCC)O)C(=O)C
InChI
InChI=1S/C17H26N2O4/c1-4-6-17(22)19-13-7-8-16(15(9-13)12(3)20)23-11-14(21)10-18-5-2/h7-9,14,18,21H,4-6,10-11H2,1-3H3,(H,19,22)
InChIKey
BKGQPZMMLAGZCQ-UHFFFAOYSA-N
Compound name
N-[3-acetyl-4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.18927 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.196546 179.1
[M+Na]+ 345.178488 182.1
[M-H]- 321.181994 180.5
[M+NH4]+ 340.223093 191.8
[M+K]+ 361.152428 180.2
[M+H-H2O]+ 305.186530 171.2
[M+HCOO]- 367.187471 199.6
[M+CH3COO]- 381.203121 213.9
[M+Na-2H]- 343.163936 178.1
[M]+ 322.18872142 181.5
[M]- 322.18981858 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.