CID 463629

2,6-dimethyl-4-(4-methylsulfanylphenyl)-n3,n5-bis(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

Structural Information

Molecular Formula
C28H25N5O6S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)SC)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C28H25N5O6S/c1-16-24(27(34)30-19-6-10-21(11-7-19)32(36)37)26(18-4-14-23(40-3)15-5-18)25(17(2)29-16)28(35)31-20-8-12-22(13-9-20)33(38)39/h4-15,26,29H,1-3H3,(H,30,34)(H,31,35)
InChIKey
LVHAYJPCMDTXTM-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-(4-methylsulfanylphenyl)-3-N,5-N-bis(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

559.1525 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.15978 227.4
[M+Na]+ 582.14172 225.7
[M-H]- 558.14522 235.6
[M+NH4]+ 577.18632 225.7
[M+K]+ 598.11566 211.4
[M+H-H2O]+ 542.14976 222.9
[M+HCOO]- 604.15070 240.8
[M+CH3COO]- 618.16635 242.4
[M+Na-2H]- 580.12717 230.1
[M]+ 559.15195 221.9
[M]- 559.15305 221.9
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.