CID 76419240

3-[(3,4-dimethoxyphenyl)methyl]-5-(hydroxymethyl)-3-methyl-6-phenylmorpholin-2-one

Structural Information

Molecular Formula
C21H25NO5
SMILES
CC1(C(=O)OC(C(N1)CO)C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C21H25NO5/c1-21(12-14-9-10-17(25-2)18(11-14)26-3)20(24)27-19(16(13-23)22-21)15-7-5-4-6-8-15/h4-11,16,19,22-23H,12-13H2,1-3H3
InChIKey
GTVXBQXGAHPLHV-UHFFFAOYSA-N
Compound name
3-[(3,4-dimethoxyphenyl)methyl]-5-(hydroxymethyl)-3-methyl-6-phenylmorpholin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.17328 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.180556 189.5
[M+Na]+ 394.162498 195.8
[M-H]- 370.166004 195.8
[M+NH4]+ 389.207103 199.4
[M+K]+ 410.136438 192.6
[M+H-H2O]+ 354.170540 179.9
[M+HCOO]- 416.171481 204.3
[M+CH3COO]- 430.187131 213.3
[M+Na-2H]- 392.147946 190.9
[M]+ 371.17273142 190.3
[M]- 371.17382858 190.3
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.