PubChemLite - 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]naphthalene-2-carboxamide (C32H31N5O4)

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=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C32H31N5O4/c1-20-25(34-28(38)23-13-12-21-9-5-6-10-22(21)19-23)14-15-26-27(20)29(39)41-31(35-26)36-32(2,3)30(40)37(4)18-16-24-11-7-8-17-33-24/h5-15,17,19H,16,18H2,1-4H3,(H,34,38)(H,35,36)

InChIKey

JVTICVJUKDXEIF-UHFFFAOYSA-N

Compound name

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]naphthalene-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]+	550.24488	236.9
[M+Na]+	572.22682	241.5
[M-H]-	548.23032	247.1
[M+NH4]+	567.27142	238.0
[M+K]+	588.20076	238.0
[M+H-H2O]+	532.23486	222.9
[M+HCOO]-	594.23580	253.5
[M+CH3COO]-	608.25145	263.4
[M+Na-2H]-	570.21227	242.4
[M]+	549.23705	241.8
[M]-	549.23815	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.24488

236.9

[M+Na]+

572.22682

241.5

[M-H]-

548.23032

247.1

[M+NH4]+

567.27142

238.0

[M+K]+

588.20076

238.0

[M+H-H2O]+

532.23486

222.9

[M+HCOO]-

594.23580

253.5

[M+CH3COO]-

608.25145

263.4

[M+Na-2H]-

570.21227

242.4

[M]+

549.23705

241.8

[M]-

549.23815

241.8

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

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]naphthalene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe