CID 505294

N-(3,4-dichloro-benzyl)-n-[3-methoxy-4-(pyrrolidine-1-carbonyl)-phenyl]-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C26H24Cl2N4O4
SMILES
COC1=C(C=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)C(=O)N4CCCC4
InChI
InChI=1S/C26H24Cl2N4O4/c1-36-23-14-18(6-7-19(23)26(35)31-11-2-3-12-31)32(16-17-5-8-20(27)21(28)13-17)24(34)15-22(33)25-29-9-4-10-30-25/h4-10,13-14H,2-3,11-12,15-16H2,1H3
InChIKey
MQAYZPGARGOSAL-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.11743 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.12471 219.1
[M+Na]+ 549.10665 223.7
[M-H]- 525.11015 228.0
[M+NH4]+ 544.15125 223.0
[M+K]+ 565.08059 218.1
[M+H-H2O]+ 509.11469 206.7
[M+HCOO]- 571.11563 226.0
[M+CH3COO]- 585.13128 244.9
[M+Na-2H]- 547.09210 214.4
[M]+ 526.11688 224.1
[M]- 526.11798 224.1
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.

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No patent data available for this compound.