PubChemLite - [2-[[2-[[1,1-dimethyl-2-[methyl-[2-(2-pyridyl)ethyl]amino]-2-oxo-ethyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-2-oxo-1-phenyl-ethyl] acetate (C31H33N5O6)

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)C(C4=CC=CC=C4)OC(=O)C

InChI

InChI=1S/C31H33N5O6/c1-19-23(33-27(38)26(41-20(2)37)21-11-7-6-8-12-21)14-15-24-25(19)28(39)42-30(34-24)35-31(3,4)29(40)36(5)18-16-22-13-9-10-17-32-22/h6-15,17,26H,16,18H2,1-5H3,(H,33,38)(H,34,35)

InChIKey

UMPNOCLQSQCTEM-UHFFFAOYSA-N

Compound name

[2-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-2-oxo-1-phenylethyl] acetate

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]+	572.25038	238.3
[M+Na]+	594.23232	239.6
[M-H]-	570.23582	247.3
[M+NH4]+	589.27692	237.2
[M+K]+	610.20626	239.3
[M+H-H2O]+	554.24036	225.1
[M+HCOO]-	616.24130	253.4
[M+CH3COO]-	630.25695	266.8
[M+Na-2H]-	592.21777	240.1
[M]+	571.24255	243.6
[M]-	571.24365	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.25038

238.3

[M+Na]+

594.23232

239.6

[M-H]-

570.23582

247.3

[M+NH4]+

589.27692

237.2

[M+K]+

610.20626

239.3

[M+H-H2O]+

554.24036

225.1

[M+HCOO]-

616.24130

253.4

[M+CH3COO]-

630.25695

266.8

[M+Na-2H]-

592.21777

240.1

[M]+

571.24255

243.6

[M]-

571.24365

243.6

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

[2-[[2-[[1,1-dimethyl-2-[methyl-[2-(2-pyridyl)ethyl]amino]-2-oxo-ethyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-2-oxo-1-phenyl-ethyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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