PubChemLite - Schembl6697064 (C32H30ClN3O6)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)C6=CC7=C(C=C6)OCCO7

InChI

InChI=1S/C32H30ClN3O6/c33-23-4-1-20(2-5-23)16-34-32(38)25-18-36-19-29(22-3-6-26-27(15-22)41-12-11-40-26)42-28-14-21(13-24(30(28)36)31(25)37)17-35-7-9-39-10-8-35/h1-6,13-15,18,29H,7-12,16-17,19H2,(H,34,38)

InChIKey

JAHFJFRKMNYBKM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-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]+	588.18958	241.1
[M+Na]+	610.17152	244.4
[M-H]-	586.17502	252.2
[M+NH4]+	605.21612	237.8
[M+K]+	626.14546	243.1
[M+H-H2O]+	570.17956	225.1
[M+HCOO]-	632.18050	240.1
[M+CH3COO]-	646.19615	244.3
[M+Na-2H]-	608.15697	240.7
[M]+	587.18175	242.3
[M]-	587.18285	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.18958

241.1

[M+Na]+

610.17152

244.4

[M-H]-

586.17502

252.2

[M+NH4]+

605.21612

237.8

[M+K]+

626.14546

243.1

[M+H-H2O]+

570.17956

225.1

[M+HCOO]-

632.18050

240.1

[M+CH3COO]-

646.19615

244.3

[M+Na-2H]-

608.15697

240.7

[M]+

587.18175

242.3

[M]-

587.18285

242.3

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

Schembl6697064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe