PubChemLite - Chembl42513 (C28H36N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2C=CC=C(C2=O)NC(=O)C(C)(C)C

InChI

InChI=1S/C28H36N4O6/c1-5-38-24(34)16-14-20(13-15-23(29)33)30-25(35)22(18-19-10-7-6-8-11-19)32-17-9-12-21(26(32)36)31-27(37)28(2,3)4/h6-12,14,16-17,20,22H,5,13,15,18H2,1-4H3,(H2,29,33)(H,30,35)(H,31,37)/b16-14+/t20-,22-/m0/s1

InChIKey

PIXJAZSEHYMHES-SLHYTYBUSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxopyridin-1-yl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

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]+	525.27078	227.4
[M+Na]+	547.25272	226.5
[M-H]-	523.25622	230.7
[M+NH4]+	542.29732	229.6
[M+K]+	563.22666	224.8
[M+H-H2O]+	507.26076	216.9
[M+HCOO]-	569.26170	242.9
[M+CH3COO]-	583.27735	254.1
[M+Na-2H]-	545.23817	222.7
[M]+	524.26295	229.1
[M]-	524.26405	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.27078

227.4

[M+Na]+

547.25272

226.5

[M-H]-

523.25622

230.7

[M+NH4]+

542.29732

229.6

[M+K]+

563.22666

224.8

[M+H-H2O]+

507.26076

216.9

[M+HCOO]-

569.26170

242.9

[M+CH3COO]-

583.27735

254.1

[M+Na-2H]-

545.23817

222.7

[M]+

524.26295

229.1

[M]-

524.26405

229.1

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

Chembl42513

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe