PubChemLite - N-[4-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxo-butyl]thiophene-2-carboxamide (C29H32N6O5S)

Structural Information

Molecular Formula

SMILES

CCN(C1=NC2=C(C(=C(C=C2)NC(=O)CCCNC(=O)C3=CC=CS3)C)C(=O)O1)C(=O)N(C)CCC4=CC=CC=N4

InChI

InChI=1S/C29H32N6O5S/c1-4-35(29(39)34(3)17-14-20-9-5-6-15-30-20)28-33-22-13-12-21(19(2)25(22)27(38)40-28)32-24(36)11-7-16-31-26(37)23-10-8-18-41-23/h5-6,8-10,12-13,15,18H,4,7,11,14,16-17H2,1-3H3,(H,31,37)(H,32,36)

InChIKey

QOOPXMROLNSUKY-UHFFFAOYSA-N

Compound name

N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]thiophene-2-carboxamide

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]+	577.22278	240.2
[M+Na]+	599.20472	242.9
[M-H]-	575.20822	251.3
[M+NH4]+	594.24932	242.3
[M+K]+	615.17866	241.0
[M+H-H2O]+	559.21276	228.5
[M+HCOO]-	621.21370	257.6
[M+CH3COO]-	635.22935	267.3
[M+Na-2H]-	597.19017	240.1
[M]+	576.21495	249.7
[M]-	576.21605	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.22278

240.2

[M+Na]+

599.20472

242.9

[M-H]-

575.20822

251.3

[M+NH4]+

594.24932

242.3

[M+K]+

615.17866

241.0

[M+H-H2O]+

559.21276

228.5

[M+HCOO]-

621.21370

257.6

[M+CH3COO]-

635.22935

267.3

[M+Na-2H]-

597.19017

240.1

[M]+

576.21495

249.7

[M]-

576.21605

249.7

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

N-[4-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxo-butyl]thiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe