PubChemLite - Schembl8286956 (C36H43N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)N)C(=O)OC

InChI

InChI=1S/C36H43N3O4/c1-24-31(34(40)42-6)33(28-18-13-19-29(37)22-28)32(25(2)38-24)35(41)43-36(3,4)23-39(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,38H,20-21,23,37H2,1-6H3

InChIKey

VGFIZCSPEBJLPB-UHFFFAOYSA-N

Compound name

5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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]+	582.33268	246.8
[M+Na]+	604.31462	246.4
[M-H]-	580.31812	255.9
[M+NH4]+	599.35922	246.5
[M+K]+	620.28856	242.4
[M+H-H2O]+	564.32266	233.6
[M+HCOO]-	626.32360	259.8
[M+CH3COO]-	640.33925	266.5
[M+Na-2H]-	602.30007	241.3
[M]+	581.32485	247.5
[M]-	581.32595	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.33268

246.8

[M+Na]+

604.31462

246.4

[M-H]-

580.31812

255.9

[M+NH4]+

599.35922

246.5

[M+K]+

620.28856

242.4

[M+H-H2O]+

564.32266

233.6

[M+HCOO]-

626.32360

259.8

[M+CH3COO]-

640.33925

266.5

[M+Na-2H]-

602.30007

241.3

[M]+

581.32485

247.5

[M]-

581.32595

247.5

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

Schembl8286956

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe