PubChemLite - Tego care psc 3 (C39H66O20)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COCC(COC(=O)CC(CC(=O)O)(C(=O)O)O)O)COCC(COC(=O)CC(CC(=O)O)(C(=O)O)O)O

InChI

InChI=1S/C39H66O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(46)59-30(26-55-22-28(40)24-57-34(47)20-38(53,36(49)50)18-31(42)43)27-56-23-29(41)25-58-35(48)21-39(54,37(51)52)19-32(44)45/h28-30,40-41,53-54H,2-27H2,1H3,(H,42,43)(H,44,45)(H,49,50)(H,51,52)

InChIKey

DOPQCZZHSWYNBY-UHFFFAOYSA-N

Compound name

2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic 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]+	855.42201	297.3
[M+Na]+	877.40395	291.1
[M-H]-	853.40745	304.0
[M+NH4]+	872.44855	307.9
[M+K]+	893.37789	297.6
[M+H-H2O]+	837.41199	290.1
[M+HCOO]-	899.41293	272.5
[M+CH3COO]-	913.42858	285.4
[M+Na-2H]-	875.38940	269.1
[M]+	854.41418	305.0
[M]-	854.41528	305.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.42201

297.3

[M+Na]+

877.40395

291.1

[M-H]-

853.40745

304.0

[M+NH4]+

872.44855

307.9

[M+K]+

893.37789

297.6

[M+H-H2O]+

837.41199

290.1

[M+HCOO]-

899.41293

272.5

[M+CH3COO]-

913.42858

285.4

[M+Na-2H]-

875.38940

269.1

[M]+

854.41418

305.0

[M]-

854.41528

305.0

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

Tego care psc 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe