CID 24871527

Mk-5596

Structural Information

Molecular Formula
C27H23Cl3N4O2
SMILES
CC1=CC(=NN1)C(=O)N[C@@H]2CC(OC3=C2C=C(C(=N3)C4=C(C=C(C=C4)Cl)Cl)C5=CC=C(C=C5)Cl)(C)C
InChI
InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34)/t23-/m1/s1
InChIKey
IDUFEEHNNASCMH-HSZRJFAPSA-N
Compound name
N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

540.0887 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.09598 227.4
[M+Na]+ 563.07792 245.4
[M+NH4]+ 558.12252 235.4
[M+K]+ 579.05186 235.0
[M-H]- 539.08142 235.3
[M+Na-2H]- 561.06337 235.7
[M]+ 540.08815 233.4
[M]- 540.08925 233.4
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

patents stripe