PubChemLite - Schembl6639093 (C32H37N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(C)CC(C3=CC=CC=C3)C(=O)N(C)CCC4=CN=CC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C32H37N5O5/c1-21-25(35-31(40)42-32(2,3)4)14-15-26-27(21)29(39)41-30(34-26)37(6)20-24(23-12-8-7-9-13-23)28(38)36(5)18-16-22-11-10-17-33-19-22/h7-15,17,19,24H,16,18,20H2,1-6H3,(H,35,40)

InChIKey

IDQSFMFKRDBUAC-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[methyl-[3-[methyl(2-pyridin-3-ylethyl)amino]-3-oxo-2-phenylpropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

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]+	572.28678	242.7
[M+Na]+	594.26872	244.2
[M-H]-	570.27222	252.8
[M+NH4]+	589.31332	242.5
[M+K]+	610.24266	243.9
[M+H-H2O]+	554.27676	229.0
[M+HCOO]-	616.27770	258.6
[M+CH3COO]-	630.29335	269.2
[M+Na-2H]-	592.25417	243.8
[M]+	571.27895	249.2
[M]-	571.28005	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.28678

242.7

[M+Na]+

594.26872

244.2

[M-H]-

570.27222

252.8

[M+NH4]+

589.31332

242.5

[M+K]+

610.24266

243.9

[M+H-H2O]+

554.27676

229.0

[M+HCOO]-

616.27770

258.6

[M+CH3COO]-

630.29335

269.2

[M+Na-2H]-

592.25417

243.8

[M]+

571.27895

249.2

[M]-

571.28005

249.2

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

Schembl6639093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe