PubChemLite - Schembl6732348 (C24H23ClN4O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)NC(=O)CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H23ClN4O4/c25-17-3-1-15(2-4-17)11-26-24(32)19-13-29-14-21(30)27-20-10-16(9-18(22(20)29)23(19)31)12-28-5-7-33-8-6-28/h1-4,9-10,13H,5-8,11-12,14H2,(H,26,32)(H,27,30)

InChIKey

NIQVOYNYTBUQGC-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

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]+	467.14806	210.7
[M+Na]+	489.13000	216.2
[M-H]-	465.13350	215.3
[M+NH4]+	484.17460	214.6
[M+K]+	505.10394	209.7
[M+H-H2O]+	449.13804	198.0
[M+HCOO]-	511.13898	214.9
[M+CH3COO]-	525.15463	216.1
[M+Na-2H]-	487.11545	212.2
[M]+	466.14023	209.8
[M]-	466.14133	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.14806

210.7

[M+Na]+

489.13000

216.2

[M-H]-

465.13350

215.3

[M+NH4]+

484.17460

214.6

[M+K]+

505.10394

209.7

[M+H-H2O]+

449.13804

198.0

[M+HCOO]-

511.13898

214.9

[M+CH3COO]-

525.15463

216.1

[M+Na-2H]-

487.11545

212.2

[M]+

466.14023

209.8

[M]-

466.14133

209.8

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

Schembl6732348

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe