CID 157010292

Trehalose-trans-methoxy-mono-mycolate

Structural Information

Molecular Formula
C98H190O14
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1591.4155 Da
Monoisotopic Mass

36.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1592.4228 429.1
[M+Na]+ 1614.4047 419.5
[M+NH4]+ 1609.4493 423.4
[M+K]+ 1630.3787 431.0
[M-H]- 1590.4082 408.5
[M+Na-2H]- 1612.3902 412.2
[M]+ 1591.4150 422.8
[M]- 1591.4160 422.8
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.