CID 5271559

5-(dimethylamino)-6-methoxy-2-methyl-2-(4-phenylphenyl)tetrahydropyran-3-one

Structural Information

Molecular Formula
C21H25NO3
SMILES
CC1(C(=O)CC(C(O1)OC)N(C)C)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H25NO3/c1-21(19(23)14-18(22(2)3)20(24-4)25-21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18,20H,14H2,1-4H3
InChIKey
TVLDULIZFGKICI-UHFFFAOYSA-N
Compound name
5-(dimethylamino)-6-methoxy-2-methyl-2-(4-phenylphenyl)oxan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.18344 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 181.9
[M+Na]+ 362.17266 187.9
[M-H]- 338.17616 193.4
[M+NH4]+ 357.21726 196.2
[M+K]+ 378.14660 186.5
[M+H-H2O]+ 322.18070 172.6
[M+HCOO]- 384.18164 202.3
[M+CH3COO]- 398.19729 217.9
[M+Na-2H]- 360.15811 184.4
[M]+ 339.18289 183.1
[M]- 339.18399 183.1
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.