PubChemLite - Tert-butyl n-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate (C21H28N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC3(CC3)C(=O)N(C)C)CNC(=O)OC(C)(C)C

InChI

InChI=1S/C21H28N4O5/c1-12-13(11-22-19(28)30-20(2,3)4)7-8-14-15(12)16(26)29-18(23-14)24-21(9-10-21)17(27)25(5)6/h7-8H,9-11H2,1-6H3,(H,22,28)(H,23,24)

InChIKey

YGFSALLWFJFYEQ-UHFFFAOYSA-N

Compound name

tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate

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]+	417.21324	200.4
[M+Na]+	439.19518	208.0
[M-H]-	415.19868	209.3
[M+NH4]+	434.23978	206.7
[M+K]+	455.16912	207.0
[M+H-H2O]+	399.20322	193.1
[M+HCOO]-	461.20416	219.6
[M+CH3COO]-	475.21981	237.9
[M+Na-2H]-	437.18063	204.8
[M]+	416.20541	209.7
[M]-	416.20651	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.21324

200.4

[M+Na]+

439.19518

208.0

[M-H]-

415.19868

209.3

[M+NH4]+

434.23978

206.7

[M+K]+

455.16912

207.0

[M+H-H2O]+

399.20322

193.1

[M+HCOO]-

461.20416

219.6

[M+CH3COO]-

475.21981

237.9

[M+Na-2H]-

437.18063

204.8

[M]+

416.20541

209.7

[M]-

416.20651

209.7

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

Tert-butyl n-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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