PubChemLite - Schembl6703911 (C31H30ClN3O5)

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(=C6)CO

InChI

InChI=1S/C31H30ClN3O5/c32-24-6-4-20(5-7-24)15-33-31(38)26-17-35-18-28(23-3-1-2-21(12-23)19-36)40-27-14-22(13-25(29(27)35)30(26)37)16-34-8-10-39-11-9-34/h1-7,12-14,17,28,36H,8-11,15-16,18-19H2,(H,33,38)

InChIKey

ZAYUOYLGVZCXGI-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-[3-(hydroxymethyl)phenyl]-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]+	560.19468	236.3
[M+Na]+	582.17662	240.2
[M-H]-	558.18012	245.2
[M+NH4]+	577.22122	235.8
[M+K]+	598.15056	235.4
[M+H-H2O]+	542.18466	221.7
[M+HCOO]-	604.18560	239.3
[M+CH3COO]-	618.20125	240.2
[M+Na-2H]-	580.16207	235.8
[M]+	559.18685	237.4
[M]-	559.18795	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.19468

236.3

[M+Na]+

582.17662

240.2

[M-H]-

558.18012

245.2

[M+NH4]+

577.22122

235.8

[M+K]+

598.15056

235.4

[M+H-H2O]+

542.18466

221.7

[M+HCOO]-

604.18560

239.3

[M+CH3COO]-

618.20125

240.2

[M+Na-2H]-

580.16207

235.8

[M]+

559.18685

237.4

[M]-

559.18795

237.4

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

Schembl6703911

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe