PubChemLite - Einecs 264-020-3 (C41H53ClN2O7)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)OC3=CC=C(C=C3)C(=O)OC)C(C)(C)CC

InChI

InChI=1S/C41H53ClN2O7/c1-11-40(6,7)27-17-22-33(30(24-27)41(8,9)12-2)50-23-13-14-34(45)43-28-18-21-31(42)32(25-28)44-37(47)35(36(46)39(3,4)5)51-29-19-15-26(16-20-29)38(48)49-10/h15-22,24-25,35H,11-14,23H2,1-10H3,(H,43,45)(H,44,47)

InChIKey

VXCZXLZDXHEWHD-UHFFFAOYSA-N

Compound name

methyl 4-[1-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoate

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]+	721.36138	271.4
[M+Na]+	743.34332	269.9
[M-H]-	719.34682	279.1
[M+NH4]+	738.38792	268.9
[M+K]+	759.31726	268.8
[M+H-H2O]+	703.35136	261.4
[M+HCOO]-	765.35230	277.9
[M+CH3COO]-	779.36795	289.5
[M+Na-2H]-	741.32877	266.4
[M]+	720.35355	282.5
[M]-	720.35465	282.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.36138

271.4

[M+Na]+

743.34332

269.9

[M-H]-

719.34682

279.1

[M+NH4]+

738.38792

268.9

[M+K]+

759.31726

268.8

[M+H-H2O]+

703.35136

261.4

[M+HCOO]-

765.35230

277.9

[M+CH3COO]-

779.36795

289.5

[M+Na-2H]-

741.32877

266.4

[M]+

720.35355

282.5

[M]-

720.35465

282.5

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

Einecs 264-020-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe