PubChemLite - Akos040736220 (C36H61NO15)

Structural Information

Molecular Formula

SMILES

CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)NC(=O)C)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O

InChI

InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)

InChIKey

GQCJWFPDXATUKS-UHFFFAOYSA-N

Compound name

2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

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]+	748.41138	271.1
[M+Na]+	770.39332	274.1
[M-H]-	746.39682	282.0
[M+NH4]+	765.43792	287.9
[M+K]+	786.36726	279.9
[M+H-H2O]+	730.40136	271.9
[M+HCOO]-	792.40230	235.1
[M+CH3COO]-	806.41795	281.6
[M+Na-2H]-	768.37877	257.3
[M]+	747.40355	271.2
[M]-	747.40465	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.41138

271.1

[M+Na]+

770.39332

274.1

[M-H]-

746.39682

282.0

[M+NH4]+

765.43792

287.9

[M+K]+

786.36726

279.9

[M+H-H2O]+

730.40136

271.9

[M+HCOO]-

792.40230

235.1

[M+CH3COO]-

806.41795

281.6

[M+Na-2H]-

768.37877

257.3

[M]+

747.40355

271.2

[M]-

747.40465

271.2

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

Akos040736220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe