PubChemLite - N3,n5-bis(2,4-dimethylphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (C31H32N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)C2=C(NC(=C(C2C3=CC(=CC=C3)[N+](=O)[O-])C(=O)NC4=C(C=C(C=C4)C)C)C)C)C

InChI

InChI=1S/C31H32N4O4/c1-17-10-12-25(19(3)14-17)33-30(36)27-21(5)32-22(6)28(29(27)23-8-7-9-24(16-23)35(38)39)31(37)34-26-13-11-18(2)15-20(26)4/h7-16,29,32H,1-6H3,(H,33,36)(H,34,37)

InChIKey

SXOUVQFPPYUQLT-UHFFFAOYSA-N

Compound name

3-N,5-N-bis(2,4-dimethylphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	525.24968	231.8
[M+Na]+	547.23162	234.8
[M-H]-	523.23512	241.8
[M+NH4]+	542.27622	233.6
[M+K]+	563.20556	224.6
[M+H-H2O]+	507.23966	223.5
[M+HCOO]-	569.24060	249.4
[M+CH3COO]-	583.25625	250.3
[M+Na-2H]-	545.21707	229.2
[M]+	524.24185	229.2
[M]-	524.24295	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.24968

231.8

[M+Na]+

547.23162

234.8

[M-H]-

523.23512

241.8

[M+NH4]+

542.27622

233.6

[M+K]+

563.20556

224.6

[M+H-H2O]+

507.23966

223.5

[M+HCOO]-

569.24060

249.4

[M+CH3COO]-

583.25625

250.3

[M+Na-2H]-

545.21707

229.2

[M]+

524.24185

229.2

[M]-

524.24295

229.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N3,n5-bis(2,4-dimethylphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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