2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-cyanophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C30H22N4O3)

Structural Information

Molecular Formula

SMILES

C1C(CC(=O)C2=C1N(C(=C(C2C3=CC4=C(C=C3)OCO4)C#N)N)C5=CC=CC=C5C#N)C6=CC=CC=C6

InChI

InChI=1S/C30H22N4O3/c31-15-20-8-4-5-9-23(20)34-24-12-21(18-6-2-1-3-7-18)13-25(35)29(24)28(22(16-32)30(34)33)19-10-11-26-27(14-19)37-17-36-26/h1-11,14,21,28H,12-13,17,33H2

InChIKey

SCCDJMIVYOCERI-UHFFFAOYSA-N

Compound name

2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-cyanophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

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]+	487.176476	217.7
[M+Na]+	509.158418	229.1
[M-H]-	485.161924	223.1
[M+NH4]+	504.203023	220.7
[M+K]+	525.132358	216.0
[M+H-H2O]+	469.166460	198.7
[M+HCOO]-	531.167401	222.7
[M+CH3COO]-	545.183051	220.2
[M+Na-2H]-	507.143866	213.2
[M]+	486.16865142	207.4
[M]-	486.16974858	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.176476

217.7

[M+Na]+

509.158418

229.1

[M-H]-

485.161924

223.1

[M+NH4]+

504.203023

220.7

[M+K]+

525.132358

216.0

[M+H-H2O]+

469.166460

198.7

[M+HCOO]-

531.167401

222.7

[M+CH3COO]-

545.183051

220.2

[M+Na-2H]-

507.143866

213.2

[M]+

486.16865142

207.4

[M]-

486.16974858

207.4

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

2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-cyanophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe