PubChemLite - Schembl6693257 (C29H33ClN4O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2COC3=CC(=CC4=C3N2C=C(C4=O)C(=O)NCC5=CC=C(C=C5)Cl)CN6CCOCC6

InChI

InChI=1S/C29H33ClN4O5/c30-22-3-1-20(2-4-22)15-31-29(36)25-18-34-23(17-33-7-11-38-12-8-33)19-39-26-14-21(13-24(27(26)34)28(25)35)16-32-5-9-37-10-6-32/h1-4,13-14,18,23H,5-12,15-17,19H2,(H,31,36)

InChIKey

RVDIJALDHFJWGS-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2,7-bis(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]+	553.22118	234.7
[M+Na]+	575.20312	236.5
[M-H]-	551.20662	242.8
[M+NH4]+	570.24772	232.0
[M+K]+	591.17706	233.4
[M+H-H2O]+	535.21116	219.0
[M+HCOO]-	597.21210	233.4
[M+CH3COO]-	611.22775	237.4
[M+Na-2H]-	573.18857	233.1
[M]+	552.21335	233.2
[M]-	552.21445	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.22118

234.7

[M+Na]+

575.20312

236.5

[M-H]-

551.20662

242.8

[M+NH4]+

570.24772

232.0

[M+K]+

591.17706

233.4

[M+H-H2O]+

535.21116

219.0

[M+HCOO]-

597.21210

233.4

[M+CH3COO]-

611.22775

237.4

[M+Na-2H]-

573.18857

233.1

[M]+

552.21335

233.2

[M]-

552.21445

233.2

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

Schembl6693257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe