PubChemLite - Methoxy mycolic acid (C83H164O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)

InChIKey

KZLRXNDCHXPYTL-UHFFFAOYSA-N

Compound name

2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)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]+	1226.2703	387.9
[M+Na]+	1248.2522	386.2
[M-H]-	1224.2557	359.1
[M+NH4]+	1243.2968	390.4
[M+K]+	1264.2262	406.4
[M+H-H2O]+	1208.2603	384.8
[M+HCOO]-	1270.2612	370.3
[M+CH3COO]-	1284.2769	366.9
[M+Na-2H]-	1246.2377	357.9
[M]+	1225.2625	397.1
[M]-	1225.2635	397.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1226.2703

387.9

[M+Na]+

1248.2522

386.2

[M-H]-

1224.2557

359.1

[M+NH4]+

1243.2968

390.4

[M+K]+

1264.2262

406.4

[M+H-H2O]+

1208.2603

384.8

[M+HCOO]-

1270.2612

370.3

[M+CH3COO]-

1284.2769

366.9

[M+Na-2H]-

1246.2377

357.9

[M]+

1225.2625

397.1

[M]-

1225.2635

397.1

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

Methoxy mycolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe