PubChemLite - Schembl6635398 (C28H28ClN5O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H28ClN5O4/c1-17-21(31-24(35)18-8-10-19(29)11-9-18)12-13-22-23(17)25(36)38-27(32-22)33-28(2,3)26(37)34(4)16-14-20-7-5-6-15-30-20/h5-13,15H,14,16H2,1-4H3,(H,31,35)(H,32,33)

InChIKey

LURREYOOASQGGQ-UHFFFAOYSA-N

Compound name

4-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide

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	231.5
[M+Na]+	556.17222	236.9
[M-H]-	532.17572	241.2
[M+NH4]+	551.21682	233.8
[M+K]+	572.14616	233.1
[M+H-H2O]+	516.18026	219.1
[M+HCOO]-	578.18120	244.7
[M+CH3COO]-	592.19685	257.8
[M+Na-2H]-	554.15767	234.6
[M]+	533.18245	238.2
[M]-	533.18355	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.19028

231.5

[M+Na]+

556.17222

236.9

[M-H]-

532.17572

241.2

[M+NH4]+

551.21682

233.8

[M+K]+

572.14616

233.1

[M+H-H2O]+

516.18026

219.1

[M+HCOO]-

578.18120

244.7

[M+CH3COO]-

592.19685

257.8

[M+Na-2H]-

554.15767

234.6

[M]+

533.18245

238.2

[M]-

533.18355

238.2

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

Schembl6635398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe