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]+ 323.19655 179.1
[M+Na]+ 345.17849 182.1
[M-H]- 321.18199 180.5
[M+NH4]+ 340.22309 191.8
[M+K]+ 361.15243 180.2
[M+H-H2O]+ 305.18653 171.2
[M+HCOO]- 367.18747 199.6
[M+CH3COO]- 381.20312 213.9
[M+Na-2H]- 343.16394 178.1
[M]+ 322.18872 181.5
[M]- 322.18982 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.