PubChemLite - Chembl144973 (C31H33N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)C2=C(NC(=C(C2C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)C)C)C)C)C

InChI

InChI=1S/C31H33N3O2/c1-18-12-14-25(20(3)16-18)33-30(35)27-22(5)32-23(6)28(29(27)24-10-8-7-9-11-24)31(36)34-26-15-13-19(2)17-21(26)4/h7-17,29,32H,1-6H3,(H,33,35)(H,34,36)

InChIKey

ACCHNGFERQRXPV-UHFFFAOYSA-N

Compound name

3-N,5-N-bis(2,4-dimethylphenyl)-2,6-dimethyl-4-phenyl-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]+	480.26454	224.4
[M+Na]+	502.24648	229.6
[M-H]-	478.24998	234.5
[M+NH4]+	497.29108	229.3
[M+K]+	518.22042	222.2
[M+H-H2O]+	462.25452	212.2
[M+HCOO]-	524.25546	241.5
[M+CH3COO]-	538.27111	248.3
[M+Na-2H]-	500.23193	219.9
[M]+	479.25671	223.0
[M]-	479.25781	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.26454

224.4

[M+Na]+

502.24648

229.6

[M-H]-

478.24998

234.5

[M+NH4]+

497.29108

229.3

[M+K]+

518.22042

222.2

[M+H-H2O]+

462.25452

212.2

[M+HCOO]-

524.25546

241.5

[M+CH3COO]-

538.27111

248.3

[M+Na-2H]-

500.23193

219.9

[M]+

479.25671

223.0

[M]-

479.25781

223.0

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

Chembl144973

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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