PubChemLite - 4-butyl-n-[4-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxo-butyl]benzamide (C35H42N6O5)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)C(=O)NCCCC(=O)NC2=C(C3=C(C=C2)N=C(OC3=O)N(CC)C(=O)N(C)CCC4=CC=CC=N4)C

InChI

InChI=1S/C35H42N6O5/c1-5-7-11-25-14-16-26(17-15-25)32(43)37-22-10-13-30(42)38-28-18-19-29-31(24(28)3)33(44)46-34(39-29)41(6-2)35(45)40(4)23-20-27-12-8-9-21-36-27/h8-9,12,14-19,21H,5-7,10-11,13,20,22-23H2,1-4H3,(H,37,43)(H,38,42)

InChIKey

MRLCOUWRVFYQND-UHFFFAOYSA-N

Compound name

4-butyl-N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]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]+	627.32894	259.7
[M+Na]+	649.31088	259.6
[M-H]-	625.31438	269.1
[M+NH4]+	644.35548	256.9
[M+K]+	665.28482	257.9
[M+H-H2O]+	609.31892	244.6
[M+HCOO]-	671.31986	277.1
[M+CH3COO]-	685.33551	283.1
[M+Na-2H]-	647.29633	258.0
[M]+	626.32111	266.6
[M]-	626.32221	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.32894

259.7

[M+Na]+

649.31088

259.6

[M-H]-

625.31438

269.1

[M+NH4]+

644.35548

256.9

[M+K]+

665.28482

257.9

[M+H-H2O]+

609.31892

244.6

[M+HCOO]-

671.31986

277.1

[M+CH3COO]-

685.33551

283.1

[M+Na-2H]-

647.29633

258.0

[M]+

626.32111

266.6

[M]-

626.32221

266.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe