PubChemLite - 4-(3,4-dimethoxyphenyl)-4-imino-3-phenyl-[?]-2,2,6-trione (C23H18N6O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C3C(=NC4=NC(=O)N(C(=C24)N)C5=CC=CC=C5)NC(=O)NC3=O)OC

InChI

InChI=1S/C23H18N6O5/c1-33-13-9-8-11(10-14(13)34-2)15-16-18(24)29(12-6-4-3-5-7-12)23(32)27-19(16)25-20-17(15)21(30)28-22(31)26-20/h3-10H,24H2,1-2H3,(H2,25,26,27,28,30,31,32)

InChIKey

MSNBXIXAMDKZCR-UHFFFAOYSA-N

Compound name

11-amino-9-(3,4-dimethoxyphenyl)-12-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),2,8,10-tetraene-5,7,13-trione

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]+	459.14116	215.4
[M+Na]+	481.12310	228.0
[M-H]-	457.12660	219.6
[M+NH4]+	476.16770	217.0
[M+K]+	497.09704	219.1
[M+H-H2O]+	441.13114	201.9
[M+HCOO]-	503.13208	229.2
[M+CH3COO]-	517.14773	222.4
[M+Na-2H]-	479.10855	220.3
[M]+	458.13333	218.8
[M]-	458.13443	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.14116

215.4

[M+Na]+

481.12310

228.0

[M-H]-

457.12660

219.6

[M+NH4]+

476.16770

217.0

[M+K]+

497.09704

219.1

[M+H-H2O]+

441.13114

201.9

[M+HCOO]-

503.13208

229.2

[M+CH3COO]-

517.14773

222.4

[M+Na-2H]-

479.10855

220.3

[M]+

458.13333

218.8

[M]-

458.13443

218.8

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

4-(3,4-dimethoxyphenyl)-4-imino-3-phenyl-[?]-2,2,6-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe