PubChemLite - Schembl6642881 (C29H31N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C(=O)NC2=C(C3=C(C=C2)N=C(OC3=O)NC(C)(C)C(=O)N(C)CCC4=CC=CC=N4)C

InChI

InChI=1S/C29H31N5O4/c1-18-9-8-10-20(17-18)25(35)31-22-12-13-23-24(19(22)2)26(36)38-28(32-23)33-29(3,4)27(37)34(5)16-14-21-11-6-7-15-30-21/h6-13,15,17H,14,16H2,1-5H3,(H,31,35)(H,32,33)

InChIKey

JHXGYYCBAOWLDC-UHFFFAOYSA-N

Compound name

3-methyl-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]+	514.24488	229.6
[M+Na]+	536.22682	233.8
[M-H]-	512.23032	239.2
[M+NH4]+	531.27142	231.7
[M+K]+	552.20076	231.0
[M+H-H2O]+	496.23486	216.5
[M+HCOO]-	558.23580	246.8
[M+CH3COO]-	572.25145	257.5
[M+Na-2H]-	534.21227	232.6
[M]+	513.23705	233.8
[M]-	513.23815	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.24488

229.6

[M+Na]+

536.22682

233.8

[M-H]-

512.23032

239.2

[M+NH4]+

531.27142

231.7

[M+K]+

552.20076

231.0

[M+H-H2O]+

496.23486

216.5

[M+HCOO]-

558.23580

246.8

[M+CH3COO]-

572.25145

257.5

[M+Na-2H]-

534.21227

232.6

[M]+

513.23705

233.8

[M]-

513.23815

233.8

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

Schembl6642881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe