PubChemLite - Methoxy(phenyl)[?]dione (C27H17N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)C6=CC=CC=C6)C7=CC=CC=C7N4

InChI

InChI=1S/C27H17N3O3/c1-33-15-11-12-19-17(13-15)21-23-22(26(31)30(27(23)32)14-7-3-2-4-8-14)20-16-9-5-6-10-18(16)28-24(20)25(21)29-19/h2-13,28-29H,1H3

InChIKey

HZXLUXGBCWNBTC-UHFFFAOYSA-N

Compound name

7-methoxy-13-phenyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

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]+	432.13426	201.1
[M+Na]+	454.11620	214.7
[M-H]-	430.11970	209.7
[M+NH4]+	449.16080	215.9
[M+K]+	470.09014	205.5
[M+H-H2O]+	414.12424	193.1
[M+HCOO]-	476.12518	217.9
[M+CH3COO]-	490.14083	211.4
[M+Na-2H]-	452.10165	201.4
[M]+	431.12643	207.4
[M]-	431.12753	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.13426

201.1

[M+Na]+

454.11620

214.7

[M-H]-

430.11970

209.7

[M+NH4]+

449.16080

215.9

[M+K]+

470.09014

205.5

[M+H-H2O]+

414.12424

193.1

[M+HCOO]-

476.12518

217.9

[M+CH3COO]-

490.14083

211.4

[M+Na-2H]-

452.10165

201.4

[M]+

431.12643

207.4

[M]-

431.12753

207.4

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

Methoxy(phenyl)[?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe