CID 157010291

Trehalose-trans-keto-mono-mycolate

Structural Information

Molecular Formula
C98H188O14
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1589.3999 Da
Monoisotopic Mass

36.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1590.4072 428.6
[M+Na]+ 1612.3891 419.3
[M+NH4]+ 1607.4337 422.9
[M+K]+ 1628.3631 430.6
[M-H]- 1588.3926 408.5
[M+Na-2H]- 1610.3746 411.9
[M]+ 1589.3994 422.5
[M]- 1589.4004 422.5
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.