CID 2732108

Oprea1_047626

Structural Information

Molecular Formula
C21H25NO7
SMILES
COC1=CC=C(C=C1)NC(=O)CC(CC(=O)O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C21H25NO7/c1-26-16-7-5-15(6-8-16)22-19(23)11-14(12-20(24)25)13-9-17(27-2)21(29-4)18(10-13)28-3/h5-10,14H,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKey
WOUOXOYLPRMEPB-UHFFFAOYSA-N
Compound name
5-(4-methoxyanilino)-5-oxo-3-(3,4,5-trimethoxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

403.16312 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17040 193.7
[M+Na]+ 426.15234 198.1
[M-H]- 402.15584 198.8
[M+NH4]+ 421.19694 203.1
[M+K]+ 442.12628 197.3
[M+H-H2O]+ 386.16038 184.4
[M+HCOO]- 448.16132 213.7
[M+CH3COO]- 462.17697 225.6
[M+Na-2H]- 424.13779 192.1
[M]+ 403.16257 200.8
[M]- 403.16367 200.8
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.