CID 505149

N-(3,4-dichloro-benzyl)-3-(5-methyl-1h-[1,2,4]triazol-3-yl)-n-{3-[2-(5-methyl-1h-[1,2,4]triazol-3-yl)-2-oxo-ethanesulfonyl]-phenyl}-3-oxo-propionamide

Structural Information

Molecular Formula
C24H21Cl2N7O5S
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)CC(=O)C4=NNC(=N4)C
InChI
InChI=1S/C24H21Cl2N7O5S/c1-13-27-23(31-29-13)20(34)10-22(36)33(11-15-6-7-18(25)19(26)8-15)16-4-3-5-17(9-16)39(37,38)12-21(35)24-28-14(2)30-32-24/h3-9H,10-12H2,1-2H3,(H,27,29,31)(H,28,30,32)
InChIKey
NIWLIKUPRVIOSV-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-2-oxoethyl]sulfonylphenyl]-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.0702 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.07748 224.0
[M+Na]+ 612.05942 231.8
[M-H]- 588.06292 230.8
[M+NH4]+ 607.10402 223.5
[M+K]+ 628.03336 225.6
[M+H-H2O]+ 572.06746 214.6
[M+HCOO]- 634.06840 224.5
[M+CH3COO]- 648.08405 247.9
[M+Na-2H]- 610.04487 220.0
[M]+ 589.06965 232.7
[M]- 589.07075 232.7
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.