CID 2804103

Cds1_000595

Structural Information

Molecular Formula
C18H25NO4
SMILES
CC1=CC(=C(C(=C1)CC(C)(C)C(=O)O)C(=O)N2CCOCC2)C
InChI
InChI=1S/C18H25NO4/c1-12-9-13(2)15(16(20)19-5-7-23-8-6-19)14(10-12)11-18(3,4)17(21)22/h9-10H,5-8,11H2,1-4H3,(H,21,22)
InChIKey
VXBDLZCHWKAEMS-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-2-(morpholine-4-carbonyl)phenyl]-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

319.17834 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.185616 176.0
[M+Na]+ 342.167558 180.5
[M-H]- 318.171064 180.0
[M+NH4]+ 337.212163 186.9
[M+K]+ 358.141498 179.1
[M+H-H2O]+ 302.175600 168.4
[M+HCOO]- 364.176541 188.7
[M+CH3COO]- 378.192191 207.1
[M+Na-2H]- 340.153006 176.2
[M]+ 319.17779142 175.4
[M]- 319.17888858 175.4
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

No patent data available for this compound.