CID 463626

Chembl144381

Structural Information

Molecular Formula
C32H35N3O2S
SMILES
CC1=CC(=C(C=C1)NC(=O)C2=C(NC(=C(C2C3=CC=C(C=C3)SC)C(=O)NC4=C(C=C(C=C4)C)C)C)C)C
InChI
InChI=1S/C32H35N3O2S/c1-18-8-14-26(20(3)16-18)34-31(36)28-22(5)33-23(6)29(30(28)24-10-12-25(38-7)13-11-24)32(37)35-27-15-9-19(2)17-21(27)4/h8-17,30,33H,1-7H3,(H,34,36)(H,35,37)
InChIKey
ZTOBIZLYNFZTON-UHFFFAOYSA-N
Compound name
3-N,5-N-bis(2,4-dimethylphenyl)-2,6-dimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

525.245 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.25228 232.6
[M+Na]+ 548.23422 238.0
[M-H]- 524.23772 242.4
[M+NH4]+ 543.27882 236.5
[M+K]+ 564.20816 229.6
[M+H-H2O]+ 508.24226 221.0
[M+HCOO]- 570.24320 244.4
[M+CH3COO]- 584.25885 255.6
[M+Na-2H]- 546.21967 226.0
[M]+ 525.24445 234.2
[M]- 525.24555 234.2
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.