PubChemLite - Schembl6639210 (C28H28IN5O4)

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=C4I

InChI

InChI=1S/C28H28IN5O4/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

DIXULLBMZSBMMU-UHFFFAOYSA-N

Compound name

2-iodo-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]+	626.12588	242.1
[M+Na]+	648.10782	239.3
[M-H]-	624.11132	243.8
[M+NH4]+	643.15242	239.6
[M+K]+	664.08176	242.2
[M+H-H2O]+	608.11586	225.4
[M+HCOO]-	670.11680	254.0
[M+CH3COO]-	684.13245	261.2
[M+Na-2H]-	646.09327	233.4
[M]+	625.11805	242.6
[M]-	625.11915	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.12588

242.1

[M+Na]+

648.10782

239.3

[M-H]-

624.11132

243.8

[M+NH4]+

643.15242

239.6

[M+K]+

664.08176

242.2

[M+H-H2O]+

608.11586

225.4

[M+HCOO]-

670.11680

254.0

[M+CH3COO]-

684.13245

261.2

[M+Na-2H]-

646.09327

233.4

[M]+

625.11805

242.6

[M]-

625.11915

242.6

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

Schembl6639210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe