PubChemLite - Chembl58497 (C26H36N4O5)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C

InChI

InChI=1S/C26H36N4O5/c1-8-19-17(4)29-24(33)23(20(19)12-18-10-15(2)9-16(3)11-18)30-22(32)14-27-21(31)13-28-25(34)35-26(5,6)7/h9-11H,8,12-14H2,1-7H3,(H,27,31)(H,28,34)(H,29,33)(H,30,32)

InChIKey

DKXKLYXDGRCNKK-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[[2-[[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]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]+	485.27588	221.5
[M+Na]+	507.25782	225.1
[M-H]-	483.26132	225.6
[M+NH4]+	502.30242	226.6
[M+K]+	523.23176	222.0
[M+H-H2O]+	467.26586	211.8
[M+HCOO]-	529.26680	238.9
[M+CH3COO]-	543.28245	248.8
[M+Na-2H]-	505.24327	218.2
[M]+	484.26805	225.1
[M]-	484.26915	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.27588

221.5

[M+Na]+

507.25782

225.1

[M-H]-

483.26132

225.6

[M+NH4]+

502.30242

226.6

[M+K]+

523.23176

222.0

[M+H-H2O]+

467.26586

211.8

[M+HCOO]-

529.26680

238.9

[M+CH3COO]-

543.28245

248.8

[M+Na-2H]-

505.24327

218.2

[M]+

484.26805

225.1

[M]-

484.26915

225.1

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

Chembl58497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe