PubChemLite - Schembl6694108 (C28H28ClN5O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)CN6C=CN=C6

InChI

InChI=1S/C28H28ClN5O4/c29-21-3-1-19(2-4-21)13-31-28(36)24-17-34-16-22(15-33-6-5-30-18-33)38-25-12-20(11-23(26(25)34)27(24)35)14-32-7-9-37-10-8-32/h1-6,11-12,17-18,22H,7-10,13-16H2,(H,31,36)

InChIKey

KLOTXWNFOSOCHX-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-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	227.5
[M+Na]+	556.17222	233.3
[M-H]-	532.17572	236.0
[M+NH4]+	551.21682	227.9
[M+K]+	572.14616	227.7
[M+H-H2O]+	516.18026	213.0
[M+HCOO]-	578.18120	232.4
[M+CH3COO]-	592.19685	232.5
[M+Na-2H]-	554.15767	226.7
[M]+	533.18245	230.5
[M]-	533.18355	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.19028

227.5

[M+Na]+

556.17222

233.3

[M-H]-

532.17572

236.0

[M+NH4]+

551.21682

227.9

[M+K]+

572.14616

227.7

[M+H-H2O]+

516.18026

213.0

[M+HCOO]-

578.18120

232.4

[M+CH3COO]-

592.19685

232.5

[M+Na-2H]-

554.15767

226.7

[M]+

533.18245

230.5

[M]-

533.18355

230.5

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

Schembl6694108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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