PubChemLite - Keto mycolic acid (C82H160O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O

InChI

InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)

InChIKey

TWLOFRDXDXQZKV-UHFFFAOYSA-N

Compound name

2-[1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl]tetracosanoic 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]+	1210.2390	382.3
[M+Na]+	1232.2209	381.2
[M-H]-	1208.2244	354.4
[M+NH4]+	1227.2655	384.9
[M+K]+	1248.1949	400.7
[M+H-H2O]+	1192.2290	379.3
[M+HCOO]-	1254.2299	365.7
[M+CH3COO]-	1268.2456	364.9
[M+Na-2H]-	1230.2064	353.1
[M]+	1209.2312	391.2
[M]-	1209.2322	391.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1210.2390

382.3

[M+Na]+

1232.2209

381.2

[M-H]-

1208.2244

354.4

[M+NH4]+

1227.2655

384.9

[M+K]+

1248.1949

400.7

[M+H-H2O]+

1192.2290

379.3

[M+HCOO]-

1254.2299

365.7

[M+CH3COO]-

1268.2456

364.9

[M+Na-2H]-

1230.2064

353.1

[M]+

1209.2312

391.2

[M]-

1209.2322

391.2

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

Keto mycolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe