PubChemLite - Alpha-mycolic acid (C80H156O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O

InChI

InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)

InChIKey

PBYNMDCXAUWQCG-UHFFFAOYSA-N

Compound name

2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic 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]+	1166.2127	379.9
[M+Na]+	1188.1946	379.2
[M-H]-	1164.1981	352.2
[M+NH4]+	1183.2392	378.8
[M+K]+	1204.1686	394.0
[M+H-H2O]+	1148.2027	376.6
[M+HCOO]-	1210.2036	371.7
[M+CH3COO]-	1224.2193	345.5
[M+Na-2H]-	1186.1801	353.9
[M]+	1165.2049	391.1
[M]-	1165.2059	391.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1166.2127

379.9

[M+Na]+

1188.1946

379.2

[M-H]-

1164.1981

352.2

[M+NH4]+

1183.2392

378.8

[M+K]+

1204.1686

394.0

[M+H-H2O]+

1148.2027

376.6

[M+HCOO]-

1210.2036

371.7

[M+CH3COO]-

1224.2193

345.5

[M+Na-2H]-

1186.1801

353.9

[M]+

1165.2049

391.1

[M]-

1165.2059

391.1

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

Alpha-mycolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe