PubChemLite - Schembl6693204 (C28H26ClN3O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)C6=COC=C6

InChI

InChI=1S/C28H26ClN3O5/c29-21-3-1-18(2-4-21)13-30-28(34)23-15-32-16-25(20-5-8-36-17-20)37-24-12-19(11-22(26(24)32)27(23)33)14-31-6-9-35-10-7-31/h1-5,8,11-12,15,17,25H,6-7,9-10,13-14,16H2,(H,30,34)

InChIKey

DSFHZXHFXSYOED-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(furan-3-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[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]+	520.16338	224.9
[M+Na]+	542.14532	231.1
[M-H]-	518.14882	236.9
[M+NH4]+	537.18992	227.5
[M+K]+	558.11926	227.9
[M+H-H2O]+	502.15336	212.6
[M+HCOO]-	564.15430	231.9
[M+CH3COO]-	578.16995	231.4
[M+Na-2H]-	540.13077	224.5
[M]+	519.15555	229.3
[M]-	519.15665	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.16338

224.9

[M+Na]+

542.14532

231.1

[M-H]-

518.14882

236.9

[M+NH4]+

537.18992

227.5

[M+K]+

558.11926

227.9

[M+H-H2O]+

502.15336

212.6

[M+HCOO]-

564.15430

231.9

[M+CH3COO]-

578.16995

231.4

[M+Na-2H]-

540.13077

224.5

[M]+

519.15555

229.3

[M]-

519.15665

229.3

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

Schembl6693204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe