PubChemLite - Trehalose-cis-keto-mono-mycolate (C98H188O14)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3

InChIKey

WPVQFTORCFMMCP-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl]hexacosanoate

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]+	1590.4072	424.9
[M+Na]+	1612.3891	416.6
[M-H]-	1588.3926	404.2
[M+NH4]+	1607.4337	426.1
[M+K]+	1628.3631	438.6
[M+H-H2O]+	1572.3972	422.0
[M+HCOO]-	1634.3981	411.4
[M+CH3COO]-	1648.4138	400.4
[M+Na-2H]-	1610.3746	388.9
[M]+	1589.3994	442.3
[M]-	1589.4004	442.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1590.4072

424.9

[M+Na]+

1612.3891

416.6

[M-H]-

1588.3926

404.2

[M+NH4]+

1607.4337

426.1

[M+K]+

1628.3631

438.6

[M+H-H2O]+

1572.3972

422.0

[M+HCOO]-

1634.3981

411.4

[M+CH3COO]-

1648.4138

400.4

[M+Na-2H]-

1610.3746

388.9

[M]+

1589.3994

442.3

[M]-

1589.4004

442.3

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

Trehalose-cis-keto-mono-mycolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe