CID 31477

Metipranolol

Structural Information

Molecular Formula
C17H27NO4
SMILES
CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O
InChI
InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3
InChIKey
BQIPXWYNLPYNHW-UHFFFAOYSA-N
Compound name
[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

296
References

9981
Patents

309.194 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20128 175.1
[M+Na]+ 332.18322 180.7
[M-H]- 308.18672 177.4
[M+NH4]+ 327.22782 189.6
[M+K]+ 348.15716 179.5
[M+H-H2O]+ 292.19126 168.4
[M+HCOO]- 354.19220 194.5
[M+CH3COO]- 368.20785 212.1
[M+Na-2H]- 330.16867 172.5
[M]+ 309.19345 179.9
[M]- 309.19455 179.9
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