PubChemLite - Benzo[1,3]dioxol-5-carboxylic acid (5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-amide (C29H29N5O6)

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=C(C=C4)OCO5

InChI

InChI=1S/C29H29N5O6/c1-17-20(31-25(35)18-8-11-22-23(15-18)39-16-38-22)9-10-21-24(17)26(36)40-28(32-21)33-29(2,3)27(37)34(4)14-12-19-7-5-6-13-30-19/h5-11,13,15H,12,14,16H2,1-4H3,(H,31,35)(H,32,33)

InChIKey

QRPZJHDCWCSQHF-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]-1,3-benzodioxole-5-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]+	544.21908	233.5
[M+Na]+	566.20102	237.5
[M-H]-	542.20452	245.5
[M+NH4]+	561.24562	234.1
[M+K]+	582.17496	238.2
[M+H-H2O]+	526.20906	222.1
[M+HCOO]-	588.21000	248.0
[M+CH3COO]-	602.22565	261.1
[M+Na-2H]-	564.18647	236.6
[M]+	543.21125	239.9
[M]-	543.21235	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.21908

233.5

[M+Na]+

566.20102

237.5

[M-H]-

542.20452

245.5

[M+NH4]+

561.24562

234.1

[M+K]+

582.17496

238.2

[M+H-H2O]+

526.20906

222.1

[M+HCOO]-

588.21000

248.0

[M+CH3COO]-

602.22565

261.1

[M+Na-2H]-

564.18647

236.6

[M]+

543.21125

239.9

[M]-

543.21235

239.9

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

Benzo[1,3]dioxol-5-carboxylic acid (5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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