PubChemLite - 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (C36H61NO16)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)

InChIKey

ADACAMXIRQREOB-UHFFFAOYSA-N

Compound name

2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-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]+	764.40633	273.9
[M+Na]+	786.38827	275.7
[M-H]-	762.39177	285.4
[M+NH4]+	781.43287	290.2
[M+K]+	802.36221	282.0
[M+H-H2O]+	746.39631	273.9
[M+HCOO]-	808.39725	234.0
[M+CH3COO]-	822.41290	282.9
[M+Na-2H]-	784.37372	275.8
[M]+	763.39850	274.3
[M]-	763.39960	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.40633

273.9

[M+Na]+

786.38827

275.7

[M-H]-

762.39177

285.4

[M+NH4]+

781.43287

290.2

[M+K]+

802.36221

282.0

[M+H-H2O]+

746.39631

273.9

[M+HCOO]-

808.39725

234.0

[M+CH3COO]-

822.41290

282.9

[M+Na-2H]-

784.37372

275.8

[M]+

763.39850

274.3

[M]-

763.39960

274.3

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

2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe