1,2,3-propanetricarboxylic acid, 1-[13-(acetylamino)-5,10,12-trihydroxy-3-methyl-1-(2-methyl-1-oxohexyl)tetradecyl] ester (C30H53NO11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H53NO11/c1-6-7-10-19(3)29(39)26(42-28(38)16-22(30(40)41)15-27(36)37)14-18(2)13-23(33)11-8-9-12-24(34)17-25(35)20(4)31-21(5)32/h18-20,22-26,33-35H,6-17H2,1-5H3,(H,31,32)(H,36,37)(H,40,41)

InChIKey

QROJNSDGLZKJGS-UHFFFAOYSA-N

Compound name

2-[2-(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-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]+	604.369176	240.5
[M+Na]+	626.351118	245.5
[M-H]-	602.354624	247.7
[M+NH4]+	621.395723	252.5
[M+K]+	642.325058	248.3
[M+H-H2O]+	586.359160	241.5
[M+HCOO]-	648.360101	214.2
[M+CH3COO]-	662.375751	259.6
[M+Na-2H]-	624.336566	228.9
[M]+	603.36135142	236.6
[M]-	603.36244858	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.369176

240.5

[M+Na]+

626.351118

245.5

[M-H]-

602.354624

247.7

[M+NH4]+

621.395723

252.5

[M+K]+

642.325058

248.3

[M+H-H2O]+

586.359160

241.5

[M+HCOO]-

648.360101

214.2

[M+CH3COO]-

662.375751

259.6

[M+Na-2H]-

624.336566

228.9

[M]+

603.36135142

236.6

[M]-

603.36244858

236.6

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

1,2,3-propanetricarboxylic acid, 1-[13-(acetylamino)-5,10,12-trihydroxy-3-methyl-1-(2-methyl-1-oxohexyl)tetradecyl] ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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