PubChemLite - Dtxsid60888624 (C45H59ClN4O7)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)NC1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)N2C(=O)C(N(C2=O)CC3=CC=CC=C3)OCC)OC4=C(C=C(C=C4)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C45H59ClN4O7/c1-12-34(57-35-24-21-29(44(8,9)13-2)25-31(35)45(10,11)14-3)38(52)47-30-22-23-32(46)33(26-30)48-39(53)36(37(51)43(5,6)7)50-40(54)41(56-15-4)49(42(50)55)27-28-19-17-16-18-20-28/h16-26,34,36,41H,12-15,27H2,1-11H3,(H,47,52)(H,48,53)

InChIKey

KOLIONJSBGKVCR-UHFFFAOYSA-N

Compound name

2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide

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]+	803.41448	286.5
[M+Na]+	825.39642	283.9
[M-H]-	801.39992	295.5
[M+NH4]+	820.44102	279.7
[M+K]+	841.37036	282.6
[M+H-H2O]+	785.40446	276.4
[M+HCOO]-	847.40540	288.3
[M+CH3COO]-	861.42105	305.6
[M+Na-2H]-	823.38187	278.4
[M]+	802.40665	295.7
[M]-	802.40775	295.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.41448

286.5

[M+Na]+

825.39642

283.9

[M-H]-

801.39992

295.5

[M+NH4]+

820.44102

279.7

[M+K]+

841.37036

282.6

[M+H-H2O]+

785.40446

276.4

[M+HCOO]-

847.40540

288.3

[M+CH3COO]-

861.42105

305.6

[M+Na-2H]-

823.38187

278.4

[M]+

802.40665

295.7

[M]-

802.40775

295.7

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

Dtxsid60888624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe