PubChemLite - [1-(1-methyl-4,5-dioxo-pent-2-enylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester (C23H24N2O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](/C=C/C(=O)C=O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1

InChIKey

NOXVWFAAXREWMI-GURWAVDKSA-N

Compound name

benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]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]+	409.17580	199.6
[M+Na]+	431.15774	200.0
[M-H]-	407.16124	204.4
[M+NH4]+	426.20234	207.9
[M+K]+	447.13168	197.2
[M+H-H2O]+	391.16578	189.6
[M+HCOO]-	453.16672	219.8
[M+CH3COO]-	467.18237	227.1
[M+Na-2H]-	429.14319	198.0
[M]+	408.16797	200.4
[M]-	408.16907	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.17580

199.6

[M+Na]+

431.15774

200.0

[M-H]-

407.16124

204.4

[M+NH4]+

426.20234

207.9

[M+K]+

447.13168

197.2

[M+H-H2O]+

391.16578

189.6

[M+HCOO]-

453.16672

219.8

[M+CH3COO]-

467.18237

227.1

[M+Na-2H]-

429.14319

198.0

[M]+

408.16797

200.4

[M]-

408.16907

200.4

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

[1-(1-methyl-4,5-dioxo-pent-2-enylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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