PubChemLite - Schembl6640422 (C28H28FN5O4)

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=C4)F

InChI

InChI=1S/C28H28FN5O4/c1-17-21(31-24(35)18-8-7-9-19(29)16-18)11-12-22-23(17)25(36)38-27(32-22)33-28(2,3)26(37)34(4)15-13-20-10-5-6-14-30-20/h5-12,14,16H,13,15H2,1-4H3,(H,31,35)(H,32,33)

InChIKey

OAKJZGGUXZGIDD-UHFFFAOYSA-N

Compound name

3-fluoro-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]+	518.21978	228.7
[M+Na]+	540.20172	233.5
[M-H]-	516.20522	237.1
[M+NH4]+	535.24632	230.5
[M+K]+	556.17566	230.3
[M+H-H2O]+	500.20976	214.8
[M+HCOO]-	562.21070	245.2
[M+CH3COO]-	576.22635	257.2
[M+Na-2H]-	538.18717	231.6
[M]+	517.21195	231.6
[M]-	517.21305	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.21978

228.7

[M+Na]+

540.20172

233.5

[M-H]-

516.20522

237.1

[M+NH4]+

535.24632

230.5

[M+K]+

556.17566

230.3

[M+H-H2O]+

500.20976

214.8

[M+HCOO]-

562.21070

245.2

[M+CH3COO]-

576.22635

257.2

[M+Na-2H]-

538.18717

231.6

[M]+

517.21195

231.6

[M]-

517.21305

231.6

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

Schembl6640422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe