PubChemLite - Trehalose-trans-methoxy-mono-mycolate (C98H190O14)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C98H190O14/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(107)109-80-89-91(102)93(104)95(106)98(111-89)112-97-94(105)92(103)90(101)88(79-99)110-97)86(100)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(108-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-106H,6-80H2,1-5H3

InChIKey

AMROMUFVHNPOEQ-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-16-[2-(18-methoxy-19-methylheptatriacontan-2-yl)cyclopropyl]hexadecyl]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]+	1592.4228	427.1
[M+Na]+	1614.4047	418.9
[M-H]-	1590.4082	407.1
[M+NH4]+	1609.4493	429.5
[M+K]+	1630.3787	441.6
[M+H-H2O]+	1574.4128	424.7
[M+HCOO]-	1636.4137	410.8
[M+CH3COO]-	1650.4294	400.4
[M+Na-2H]-	1612.3902	391.3
[M]+	1591.4150	445.2
[M]-	1591.4160	445.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1592.4228

427.1

[M+Na]+

1614.4047

418.9

[M-H]-

1590.4082

407.1

[M+NH4]+

1609.4493

429.5

[M+K]+

1630.3787

441.6

[M+H-H2O]+

1574.4128

424.7

[M+HCOO]-

1636.4137

410.8

[M+CH3COO]-

1650.4294

400.4

[M+Na-2H]-

1612.3902

391.3

[M]+

1591.4150

445.2

[M]-

1591.4160

445.2

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

Trehalose-trans-methoxy-mono-mycolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe