PubChemLite - Schembl6641369 (C29H31N5O5)

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)OC

InChI

InChI=1S/C29H31N5O5/c1-18-22(31-25(35)19-9-8-11-21(17-19)38-5)12-13-23-24(18)26(36)39-28(32-23)33-29(2,3)27(37)34(4)16-14-20-10-6-7-15-30-20/h6-13,15,17H,14,16H2,1-5H3,(H,31,35)(H,32,33)

InChIKey

ORCGIODDZBGMLE-UHFFFAOYSA-N

Compound name

3-methoxy-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]+	530.23982	231.7
[M+Na]+	552.22176	235.5
[M-H]-	528.22526	241.3
[M+NH4]+	547.26636	232.9
[M+K]+	568.19570	233.7
[M+H-H2O]+	512.22980	218.4
[M+HCOO]-	574.23074	249.0
[M+CH3COO]-	588.24639	259.8
[M+Na-2H]-	550.20721	235.0
[M]+	529.23199	237.2
[M]-	529.23309	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.23982

231.7

[M+Na]+

552.22176

235.5

[M-H]-

528.22526

241.3

[M+NH4]+

547.26636

232.9

[M+K]+

568.19570

233.7

[M+H-H2O]+

512.22980

218.4

[M+HCOO]-

574.23074

249.0

[M+CH3COO]-

588.24639

259.8

[M+Na-2H]-

550.20721

235.0

[M]+

529.23199

237.2

[M]-

529.23309

237.2

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

Schembl6641369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe