PubChemLite - Schembl6699381 (C30H28ClN3O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)C6=CC=CC=C6O

InChI

InChI=1S/C30H28ClN3O5/c31-21-7-5-19(6-8-21)15-32-30(37)24-17-34-18-27(22-3-1-2-4-25(22)35)39-26-14-20(13-23(28(26)34)29(24)36)16-33-9-11-38-12-10-33/h1-8,13-14,17,27,35H,9-12,15-16,18H2,(H,32,37)

InChIKey

XJBLKIMFMNMUNP-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-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]+	546.17903	232.1
[M+Na]+	568.16097	236.6
[M-H]-	544.16447	241.3
[M+NH4]+	563.20557	232.2
[M+K]+	584.13491	231.9
[M+H-H2O]+	528.16901	217.8
[M+HCOO]-	590.16995	235.6
[M+CH3COO]-	604.18560	236.5
[M+Na-2H]-	566.14642	232.2
[M]+	545.17120	233.0
[M]-	545.17230	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.17903

232.1

[M+Na]+

568.16097

236.6

[M-H]-

544.16447

241.3

[M+NH4]+

563.20557

232.2

[M+K]+

584.13491

231.9

[M+H-H2O]+

528.16901

217.8

[M+HCOO]-

590.16995

235.6

[M+CH3COO]-

604.18560

236.5

[M+Na-2H]-

566.14642

232.2

[M]+

545.17120

233.0

[M]-

545.17230

233.0

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

Schembl6699381

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe