CID 505345

3-({(3,4-dichloro-benzyl)-[3-(4-methoxy-pyrimidin-2-yl)-3-oxo-propionyl]-amino}-methyl)-benzoic acid

Structural Information

Molecular Formula
C23H19Cl2N3O5
SMILES
COC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=CC=C2)C(=O)O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H19Cl2N3O5/c1-33-20-7-8-26-22(27-20)19(29)11-21(30)28(13-15-5-6-17(24)18(25)10-15)12-14-3-2-4-16(9-14)23(31)32/h2-10H,11-13H2,1H3,(H,31,32)
InChIKey
WYAVJYNNXTUITN-UHFFFAOYSA-N
Compound name
3-[[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.0702 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.07748 205.1
[M+Na]+ 510.05942 211.6
[M-H]- 486.06292 211.7
[M+NH4]+ 505.10402 210.1
[M+K]+ 526.03336 206.5
[M+H-H2O]+ 470.06746 194.8
[M+HCOO]- 532.06840 214.2
[M+CH3COO]- 546.08405 237.9
[M+Na-2H]- 508.04487 204.1
[M]+ 487.06965 213.0
[M]- 487.07075 213.0
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.