PubChemLite - Schembl6697151 (C28H28ClN5O4)

Structural Information

Molecular Formula

SMILES

CN1C=CN=C1C2CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C28H28ClN5O4/c1-32-7-6-30-27(32)24-17-34-16-22(28(36)31-14-18-2-4-20(29)5-3-18)26(35)21-12-19(13-23(38-24)25(21)34)15-33-8-10-37-11-9-33/h2-7,12-13,16,24H,8-11,14-15,17H2,1H3,(H,31,36)

InChIKey

GNDXYGWPTSEBRK-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-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]+	534.19028	229.9
[M+Na]+	556.17222	236.5
[M-H]-	532.17572	238.8
[M+NH4]+	551.21682	230.6
[M+K]+	572.14616	231.0
[M+H-H2O]+	516.18026	215.6
[M+HCOO]-	578.18120	234.7
[M+CH3COO]-	592.19685	235.1
[M+Na-2H]-	554.15767	228.2
[M]+	533.18245	233.4
[M]-	533.18355	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.19028

229.9

[M+Na]+

556.17222

236.5

[M-H]-

532.17572

238.8

[M+NH4]+

551.21682

230.6

[M+K]+

572.14616

231.0

[M+H-H2O]+

516.18026

215.6

[M+HCOO]-

578.18120

234.7

[M+CH3COO]-

592.19685

235.1

[M+Na-2H]-

554.15767

228.2

[M]+

533.18245

233.4

[M]-

533.18355

233.4

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

Schembl6697151

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe