PubChemLite - Schembl6642911 (C32H37N5O4)

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=C(C=C4)C(C)(C)C

InChI

InChI=1S/C32H37N5O4/c1-20-24(34-27(38)21-11-13-22(14-12-21)31(2,3)4)15-16-25-26(20)28(39)41-30(35-25)36-32(5,6)29(40)37(7)19-17-23-10-8-9-18-33-23/h8-16,18H,17,19H2,1-7H3,(H,34,38)(H,35,36)

InChIKey

LIOWTXCDVDFCQN-UHFFFAOYSA-N

Compound name

4-tert-butyl-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]+	556.29183	241.2
[M+Na]+	578.27377	244.4
[M-H]-	554.27727	250.6
[M+NH4]+	573.31837	241.7
[M+K]+	594.24771	242.1
[M+H-H2O]+	538.28181	228.4
[M+HCOO]-	600.28275	255.8
[M+CH3COO]-	614.29840	265.8
[M+Na-2H]-	576.25922	244.3
[M]+	555.28400	245.8
[M]-	555.28510	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.29183

241.2

[M+Na]+

578.27377

244.4

[M-H]-

554.27727

250.6

[M+NH4]+

573.31837

241.7

[M+K]+

594.24771

242.1

[M+H-H2O]+

538.28181

228.4

[M+HCOO]-

600.28275

255.8

[M+CH3COO]-

614.29840

265.8

[M+Na-2H]-

576.25922

244.3

[M]+

555.28400

245.8

[M]-

555.28510

245.8

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

Schembl6642911

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe