PubChemLite - Chembl282999 (C24H28N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C1=NOC(=C1)CN2C=CC(=O)N(C2=O)C(=O)C3=CC=CC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C24H28N4O6/c1-15(2)20(25-22(31)33-24(3,4)5)18-13-17(34-26-18)14-27-12-11-19(29)28(23(27)32)21(30)16-9-7-6-8-10-16/h6-13,15,20H,14H2,1-5H3,(H,25,31)/t20-/m0/s1

InChIKey

ZLQATVHIDSEWRA-FQEVSTJZSA-N

Compound name

tert-butyl N-[(1S)-1-[5-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-1,2-oxazol-3-yl]-2-methylpropyl]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]+	469.20818	210.7
[M+Na]+	491.19012	216.1
[M-H]-	467.19362	218.2
[M+NH4]+	486.23472	214.4
[M+K]+	507.16406	214.7
[M+H-H2O]+	451.19816	200.3
[M+HCOO]-	513.19910	226.1
[M+CH3COO]-	527.21475	236.9
[M+Na-2H]-	489.17557	209.2
[M]+	468.20035	216.7
[M]-	468.20145	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.20818

210.7

[M+Na]+

491.19012

216.1

[M-H]-

467.19362

218.2

[M+NH4]+

486.23472

214.4

[M+K]+

507.16406

214.7

[M+H-H2O]+

451.19816

200.3

[M+HCOO]-

513.19910

226.1

[M+CH3COO]-

527.21475

236.9

[M+Na-2H]-

489.17557

209.2

[M]+

468.20035

216.7

[M]-

468.20145

216.7

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

Chembl282999

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe