PubChemLite - Schembl6638844 (C28H28BrN5O4)

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=CC=C4Br

InChI

InChI=1S/C28H28BrN5O4/c1-17-21(31-24(35)19-10-5-6-11-20(19)29)12-13-22-23(17)25(36)38-27(32-22)33-28(2,3)26(37)34(4)16-14-18-9-7-8-15-30-18/h5-13,15H,14,16H2,1-4H3,(H,31,35)(H,32,33)

InChIKey

VBOSTWYLTFLEFO-UHFFFAOYSA-N

Compound name

2-bromo-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]+	578.13973	230.9
[M+Na]+	600.12167	236.7
[M-H]-	576.12517	241.9
[M+NH4]+	595.16627	234.4
[M+K]+	616.09561	226.7
[M+H-H2O]+	560.12971	223.9
[M+HCOO]-	622.13065	245.7
[M+CH3COO]-	636.14630	259.3
[M+Na-2H]-	598.10712	234.7
[M]+	577.13190	252.4
[M]-	577.13300	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.13973

230.9

[M+Na]+

600.12167

236.7

[M-H]-

576.12517

241.9

[M+NH4]+

595.16627

234.4

[M+K]+

616.09561

226.7

[M+H-H2O]+

560.12971

223.9

[M+HCOO]-

622.13065

245.7

[M+CH3COO]-

636.14630

259.3

[M+Na-2H]-

598.10712

234.7

[M]+

577.13190

252.4

[M]-

577.13300

252.4

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

Schembl6638844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe