CID 505330

N-(3,4-dichloro-benzyl)-n-{3-[methyl-(2-morpholin-4-yl-ethyl)-sulfamoyl]-phenyl}-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C27H29Cl2N5O5S
SMILES
CN(CCN1CCOCC1)S(=O)(=O)C2=CC=CC(=C2)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C27H29Cl2N5O5S/c1-32(10-11-33-12-14-39-15-13-33)40(37,38)22-5-2-4-21(17-22)34(19-20-6-7-23(28)24(29)16-20)26(36)18-25(35)27-30-8-3-9-31-27/h2-9,16-17H,10-15,18-19H2,1H3
InChIKey
RLHINTFTOSDRLG-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-[3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.12665 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.13393 231.5
[M+Na]+ 628.11587 233.7
[M-H]- 604.11937 241.4
[M+NH4]+ 623.16047 229.7
[M+K]+ 644.08981 230.4
[M+H-H2O]+ 588.12391 219.3
[M+HCOO]- 650.12485 232.0
[M+CH3COO]- 664.14050 260.2
[M+Na-2H]- 626.10132 231.5
[M]+ 605.12610 238.2
[M]- 605.12720 238.2
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.