PubChemLite - Ec 418-550-9 (C35H53ClN2O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)N2C(=O)C(OC2=O)(C)C

InChI

InChI=1S/C35H53ClN2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-44-31(41)25-21-22-26(36)27(24-25)37-30(40)28(29(39)34(2,3)4)38-32(42)35(5,6)45-33(38)43/h21-22,24,28H,7-20,23H2,1-6H3,(H,37,40)

InChIKey

AXHHFGVVBVHHPY-UHFFFAOYSA-N

Compound name

hexadecyl 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate

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]+	649.36138	259.1
[M+Na]+	671.34332	259.5
[M-H]-	647.34682	262.9
[M+NH4]+	666.38792	255.2
[M+K]+	687.31726	256.1
[M+H-H2O]+	631.35136	252.1
[M+HCOO]-	693.35230	259.0
[M+CH3COO]-	707.36795	273.0
[M+Na-2H]-	669.32877	250.2
[M]+	648.35355	271.9
[M]-	648.35465	271.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.36138

259.1

[M+Na]+

671.34332

259.5

[M-H]-

647.34682

262.9

[M+NH4]+

666.38792

255.2

[M+K]+

687.31726

256.1

[M+H-H2O]+

631.35136

252.1

[M+HCOO]-

693.35230

259.0

[M+CH3COO]-

707.36795

273.0

[M+Na-2H]-

669.32877

250.2

[M]+

648.35355

271.9

[M]-

648.35465

271.9

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

Ec 418-550-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe