PubChemLite - Tert-butyl 4-((3-{[tert-butoxy(oxo)acetyl]amino}-4-chlorobenzyl){3-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate (C30H36ClN3O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)NC(=O)C(=O)OC(C)(C)C)C2=CC=CC(=C2)C(=O)N(C)C

InChI

InChI=1S/C30H36ClN3O8/c1-29(2,3)41-27(39)23(35)16-24(36)34(20-11-9-10-19(15-20)26(38)33(7)8)17-18-12-13-21(31)22(14-18)32-25(37)28(40)42-30(4,5)6/h9-15H,16-17H2,1-8H3,(H,32,37)

InChIKey

OGEMWTSWDBFUKU-UHFFFAOYSA-N

Compound name

tert-butyl 4-[N-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]phenyl]methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

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]+	602.22638	234.3
[M+Na]+	624.20832	235.1
[M-H]-	600.21182	243.0
[M+NH4]+	619.25292	240.4
[M+K]+	640.18226	237.4
[M+H-H2O]+	584.21636	226.6
[M+HCOO]-	646.21730	227.2
[M+CH3COO]-	660.23295	270.2
[M+Na-2H]-	622.19377	230.3
[M]+	601.21855	245.3
[M]-	601.21965	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.22638

234.3

[M+Na]+

624.20832

235.1

[M-H]-

600.21182

243.0

[M+NH4]+

619.25292

240.4

[M+K]+

640.18226

237.4

[M+H-H2O]+

584.21636

226.6

[M+HCOO]-

646.21730

227.2

[M+CH3COO]-

660.23295

270.2

[M+Na-2H]-

622.19377

230.3

[M]+

601.21855

245.3

[M]-

601.21965

245.3

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

Tert-butyl 4-((3-{[tert-butoxy(oxo)acetyl]amino}-4-chlorobenzyl){3-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe