CID 463639

Chembl145104

Structural Information

Molecular Formula
C27H22Cl3N3O2
SMILES
CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=CC=C2Cl)C3=CC=CC=C3Cl)C(=O)NC4=CC=CC=C4Cl
InChI
InChI=1S/C27H22Cl3N3O2/c1-15-23(26(34)32-21-13-7-5-11-19(21)29)25(17-9-3-4-10-18(17)28)24(16(2)31-15)27(35)33-22-14-8-6-12-20(22)30/h3-14,25,31H,1-2H3,(H,32,34)(H,33,35)
InChIKey
RVTORGUPQKFFRD-UHFFFAOYSA-N
Compound name
3-N,5-N,4-tris(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

525.07776 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.08504 221.5
[M+Na]+ 548.06698 228.8
[M-H]- 524.07048 229.3
[M+NH4]+ 543.11158 226.4
[M+K]+ 564.04092 219.9
[M+H-H2O]+ 508.07502 211.8
[M+HCOO]- 570.07596 225.6
[M+CH3COO]- 584.09161 227.4
[M+Na-2H]- 546.05243 218.0
[M]+ 525.07721 224.0
[M]- 525.07831 224.0
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.