PubChemLite - 2,5-dichloro-n-[2-[[1,1-dimethyl-2-[methyl-[2-(2-pyridyl)ethyl]amino]-2-oxo-ethyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]thiophene-3-carboxamide (C26H25Cl2N5O4S)

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=C(SC(=C4)Cl)Cl

InChI

InChI=1S/C26H25Cl2N5O4S/c1-14-17(30-22(34)16-13-19(27)38-21(16)28)8-9-18-20(14)23(35)37-25(31-18)32-26(2,3)24(36)33(4)12-10-15-7-5-6-11-29-15/h5-9,11,13H,10,12H2,1-4H3,(H,30,34)(H,31,32)

InChIKey

VGFCFDBFJWQKNI-UHFFFAOYSA-N

Compound name

2,5-dichloro-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]thiophene-3-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]+	574.10768	236.1
[M+Na]+	596.08962	244.1
[M-H]-	572.09312	246.8
[M+NH4]+	591.13422	240.7
[M+K]+	612.06356	239.5
[M+H-H2O]+	556.09766	227.3
[M+HCOO]-	618.09860	242.7
[M+CH3COO]-	632.11425	258.8
[M+Na-2H]-	594.07507	236.1
[M]+	573.09985	248.5
[M]-	573.10095	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.10768

236.1

[M+Na]+

596.08962

244.1

[M-H]-

572.09312

246.8

[M+NH4]+

591.13422

240.7

[M+K]+

612.06356

239.5

[M+H-H2O]+

556.09766

227.3

[M+HCOO]-

618.09860

242.7

[M+CH3COO]-

632.11425

258.8

[M+Na-2H]-

594.07507

236.1

[M]+

573.09985

248.5

[M]-

573.10095

248.5

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

2,5-dichloro-n-[2-[[1,1-dimethyl-2-[methyl-[2-(2-pyridyl)ethyl]amino]-2-oxo-ethyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]thiophene-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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