PubChemLite - Chembl1095087 (C30H33ClN4O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCC2=CC3=C4N2C=C(C(=O)C4=CC(=C3)CN5CCOCC5)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H33ClN4O4/c31-24-3-1-21(2-4-24)18-32-30(37)27-20-35-25(5-6-33-7-11-38-12-8-33)17-23-15-22(16-26(28(23)35)29(27)36)19-34-9-13-39-14-10-34/h1-4,15-17,20H,5-14,18-19H2,(H,32,37)

InChIKey

OXJGJNXRWWZNOW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-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]+	549.22634	233.1
[M+Na]+	571.20828	237.1
[M-H]-	547.21178	242.1
[M+NH4]+	566.25288	234.2
[M+K]+	587.18222	231.6
[M+H-H2O]+	531.21632	219.1
[M+HCOO]-	593.21726	237.4
[M+CH3COO]-	607.23291	237.5
[M+Na-2H]-	569.19373	230.4
[M]+	548.21851	235.0
[M]-	548.21961	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.22634

233.1

[M+Na]+

571.20828

237.1

[M-H]-

547.21178

242.1

[M+NH4]+

566.25288

234.2

[M+K]+

587.18222

231.6

[M+H-H2O]+

531.21632

219.1

[M+HCOO]-

593.21726

237.4

[M+CH3COO]-

607.23291

237.5

[M+Na-2H]-

569.19373

230.4

[M]+

548.21851

235.0

[M]-

548.21961

235.0

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

Chembl1095087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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