CID 74413490

Trehalose-cis-keto-mono-mycolate

Structural Information

Molecular Formula
C98H188O14
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1589.3999 Da
Monoisotopic Mass

36.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1590.4072 427.1
[M+Na]+ 1612.3891 417.8
[M+NH4]+ 1607.4337 420.8
[M+K]+ 1628.3631 429.1
[M-H]- 1588.3926 406.0
[M+Na-2H]- 1610.3746 410.3
[M]+ 1589.3994 420.7
[M]- 1589.4004 420.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.