CID 6454372

Schembl11483530

Structural Information

Molecular Formula
C21H27NO3
SMILES
CC1=CC(=C(C(=C1)OC[C@@H](CNC(C)C)O)C(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C21H27NO3/c1-14(2)22-12-18(23)13-25-19-11-15(3)10-16(4)20(19)21(24)17-8-6-5-7-9-17/h5-11,14,18,22-23H,12-13H2,1-4H3/t18-/m1/s1
InChIKey
PROFREAHASWZMW-GOSISDBHSA-N
Compound name
[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

341.1991 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 184.6
[M+Na]+ 364.188318 188.7
[M-H]- 340.191824 189.5
[M+NH4]+ 359.232923 196.9
[M+K]+ 380.162258 185.3
[M+H-H2O]+ 324.196360 176.3
[M+HCOO]- 386.197301 203.9
[M+CH3COO]- 400.212951 216.9
[M+Na-2H]- 362.173766 183.1
[M]+ 341.19855142 186.5
[M]- 341.19964858 186.5
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.