Schembl6635385 (C28H29N5O4)

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

InChI

InChI=1S/C28H29N5O4/c1-18-21(30-24(34)19-10-6-5-7-11-19)13-14-22-23(18)25(35)37-27(31-22)32-28(2,3)26(36)33(4)17-15-20-12-8-9-16-29-20/h5-14,16H,15,17H2,1-4H3,(H,30,34)(H,31,32)

InChIKey

HTWYQROIKMPTFE-UHFFFAOYSA-N

Compound name

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]+	500.229226	223.9
[M+Na]+	522.211168	227.8
[M-H]-	498.214674	233.4
[M+NH4]+	517.255773	226.3
[M+K]+	538.185108	225.0
[M+H-H2O]+	482.219210	210.9
[M+HCOO]-	544.220151	241.6
[M+CH3COO]-	558.235801	253.3
[M+Na-2H]-	520.196616	228.3
[M]+	499.22140142	227.4
[M]-	499.22249858	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.229226

223.9

[M+Na]+

522.211168

227.8

[M-H]-

498.214674

233.4

[M+NH4]+

517.255773

226.3

[M+K]+

538.185108

225.0

[M+H-H2O]+

482.219210

210.9

[M+HCOO]-

544.220151

241.6

[M+CH3COO]-

558.235801

253.3

[M+Na-2H]-

520.196616

228.3

[M]+

499.22140142

227.4

[M]-

499.22249858

227.4

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

Schembl6635385

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe