PubChemLite - Schembl6702953 (C29H30ClN3O5)

Structural Information

Molecular Formula

SMILES

C1CC2(CCC1=O)CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C29H30ClN3O5/c30-21-3-1-19(2-4-21)15-31-28(36)24-17-33-18-29(7-5-22(34)6-8-29)38-25-14-20(13-23(26(25)33)27(24)35)16-32-9-11-37-12-10-32/h1-4,13-14,17H,5-12,15-16,18H2,(H,31,36)

InChIKey

LVAMECKYXXIPCH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4',10-dioxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-3,1'-cyclohexane]-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]+	536.19468	227.8
[M+Na]+	558.17662	231.5
[M-H]-	534.18012	236.3
[M+NH4]+	553.22122	231.1
[M+K]+	574.15056	227.4
[M+H-H2O]+	518.18466	213.1
[M+HCOO]-	580.18560	229.0
[M+CH3COO]-	594.20125	232.0
[M+Na-2H]-	556.16207	228.1
[M]+	535.18685	225.8
[M]-	535.18795	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.19468

227.8

[M+Na]+

558.17662

231.5

[M-H]-

534.18012

236.3

[M+NH4]+

553.22122

231.1

[M+K]+

574.15056

227.4

[M+H-H2O]+

518.18466

213.1

[M+HCOO]-

580.18560

229.0

[M+CH3COO]-

594.20125

232.0

[M+Na-2H]-

556.16207

228.1

[M]+

535.18685

225.8

[M]-

535.18795

225.8

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

Schembl6702953

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe