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

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)O)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C98H188O14/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(108)109-80-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(79-99)110-97)87(101)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(100)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-99,101-107H,5-80H2,1-4H3

InChIKey

ZHIKIEYTXXJMOG-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-17-[2-(20-methyl-19-oxoheptatriacontan-2-yl)cyclopropyl]heptadecyl]octacosanoate

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	423.7
[M+Na]+	1612.3891	416.0
[M-H]-	1588.3926	404.4
[M+NH4]+	1607.4337	426.3
[M+K]+	1628.3631	438.4
[M+H-H2O]+	1572.3972	421.4
[M+HCOO]-	1634.3981	408.1
[M+CH3COO]-	1648.4138	400.8
[M+Na-2H]-	1610.3746	388.5
[M]+	1589.3994	441.8
[M]-	1589.4004	441.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1590.4072

423.7

[M+Na]+

1612.3891

416.0

[M-H]-

1588.3926

404.4

[M+NH4]+

1607.4337

426.3

[M+K]+

1628.3631

438.4

[M+H-H2O]+

1572.3972

421.4

[M+HCOO]-

1634.3981

408.1

[M+CH3COO]-

1648.4138

400.8

[M+Na-2H]-

1610.3746

388.5

[M]+

1589.3994

441.8

[M]-

1589.4004

441.8

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

Trehalose-trans-keto-mono-mycolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe